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MMsINC code: MMs00547458

Type: Tautomer
Formula: C₂₀H₁₅NO₂

SMILES:

Oc1ccccc1\N=C(/C(=O)c1ccccc1)\c1ccccc1

InChI:

InChI=1/C20H15NO2/c22-18-14-8-7-13-17(18)21-19(15-9-3-1-4-10-15)20(23)16-11-5-2-6-12-16/h1-14,22H/b21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.566 kcal/mol

Physical Properties
Molecular Weight: 301.345 g/mol	logS: -5.34572	SlogP: 4.3959	Reactive groups: 0

Topological Properties
Globularity: 0.095856	Sterimol/B1: 2.91602	Sterimol/B2: 3.44409	Sterimol/B3: 4.09337
Sterimol/B4: 8.18188	Sterimol/L: 13.454

Surface and Volume Properties
Accessible surface: 527.807	Positive charged surface: 291.776	Negative charged surface: 236.03	Volume: 296.875
Hydrophobic surface: 454.774	Hydrophilic surface: 73.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00547457
CHEMBLOCK-ZINC04342555