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C21H20N4O3 | Cheminformatics

(E)-3-pyridin-2-yl-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

Molecular Formula : C21H20N4O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |

MolName : (E)-3-pyridin-2-yl-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one

MolecularFormula : C21H20N4O3

Smiles : O=C(/C=C/c1ncccc1)N1CC(COc2ncnc3ccccc23)OCC1

InChI : InChI=1S/C21H20N4O3/c26-20(9-8-16-5-3-4-10-22-16)25-11-12-27-17(13-25)14-28-21-18-6-1-2-7-19(18)23-15-24-21/h1-10,15,17H,11-14H2/t17-/m1/s1

InChIK : MQGFJWMIOAQBTD-QGZVFWFLSA-N

TotalMolweight : 376.415

Molweight : 376.415

MonoisotopicMass : 376.153541

CLogP : 2.1647

CLogS : -3.275

H Acceptors : 7

TotalSurfaceArea : 292.49

Relative PSA : 0.23761

PolarSurfaceArea : 77.44

Druglikeness : 3.0083

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.60714

Fragments : 1

Non HAtoms : 28

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 7

Amides : 1

Aromatic Nitrogens : 3

StereoCon : racemate

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