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C25H26N4O9 | Cheminformatics
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5-(diaminomethylideneamino)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid

Molecular Formula : C25H26N4O9 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
5-(diaminomethylideneamino)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid is not a drug-like molecule.

MolName : 5-(diaminomethylideneamino)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid

MolecularFormula : C25H26N4O9

Smiles : NC(N)=NCCCC(C(O)=O)NC(COc(cc1O)cc(OC=C2c(cc3)cc4c3OCCO4)c1C2=O)=O

InChI : InChI=1S/C25H26N4O9/c26-25(27)28-5-1-2-16(24(33)34)29-21(31)12-37-14-9-17(30)22-20(10-14)38-11-15(23(22)32)13-3-4-18-19(8-13)36-7-6-35-18/h3-4,8-11,16,30H,1-2,5-7,12H2,(H,29,31)(H,33,34)(H4,26,27,28)/t16-/m0/s1

InChIK : MVNQWNFQRWBWGT-INIZCTEOSA-N

TotalMolweight : 526.5

Molweight : 526.5

MonoisotopicMass : 526.169981

CLogP : -0.2786

CLogS : -4.149

H Acceptors : 13

H Donors : 5

TotalSurfaceArea : 383.21

Relative PSA : 0.41447

PolarSurfaceArea : 205.02

Druglikeness : -14.925

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.60526

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 1

Rotatable Bond : 10

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 13

Symmetricatoms : 1

Amides : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon : racemate

Click to Load Molecule:
1 - 5-(diaminomethylideneamino)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
2 - 5-(diaminomethylideneamino)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
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