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MMsINC code: MMs02352496

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O=C(Nc1ccccc1)\C=C(/O)\Cc1ccccc1

InChI:

InChI=1/C16H15NO2/c18-15(11-13-7-3-1-4-8-13)12-16(19)17-14-9-5-2-6-10-14/h1-10,12,18H,11H2,(H,17,19)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.611 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.59624	SlogP: 3.30967	Reactive groups: 0

Topological Properties
Globularity: 0.0572368	Sterimol/B1: 2.16701	Sterimol/B2: 3.32472	Sterimol/B3: 4.81931
Sterimol/B4: 4.99935	Sterimol/L: 15.9259

Surface and Volume Properties
Accessible surface: 504.851	Positive charged surface: 287.591	Negative charged surface: 217.26	Volume: 254.5
Hydrophobic surface: 437.128	Hydrophilic surface: 67.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02352499 NCID-ZINC01729415	MMs02352497 NCID-ZINC01729415	MMs02352498 NCID-ZINC01729415
MMs02352500 NCID-ZINC01729415