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C28H28N3O | Cheminformatics
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(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(3-phenoxyphenyl)methanimine

Molecular Formula : C28H28N3O | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(3-phenoxyphenyl)methanimine is a drug-like molecule.

MolName : (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(3-phenoxyphenyl)methanimine

MolecularFormula : C28H28N3O

Smiles : C(c1cccc2ccccc12)[NH+](CC1)CCN1/N=C\c1cccc(Oc2ccccc2)c1

InChI : InChI=1S/C28H27N3O/c1-2-12-26(13-3-1)32-27-14-6-8-23(20-27)21-29-31-18-16-30(17-19-31)22-25-11-7-10-24-9-4-5-15-28(24)25/h1-15,20-21H,16-19,22H2/p+1

InChIK : BZNNICKWRSXYFY-UHFFFAOYSA-O

TotalMolweight : 422.55

Molweight : 422.55

MonoisotopicMass : 422.223237

CLogP : 3.4993

CLogS : -6.559

H Acceptors : 4

H Donors : 1

TotalSurfaceArea : 352.08

Relative PSA : 0.12114

PolarSurfaceArea : 29.27

Druglikeness : 3.5777

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 8

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

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