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MMsINC code: MMs00532012

Type: Tautomer
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccc(cc1)\C=N/CCc1ccccc1

InChI:

InChI=1/C15H15NO/c17-15-8-6-14(7-9-15)12-16-11-10-13-4-2-1-3-5-13/h1-9,12,17H,10-11H2/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4681 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -2.95318	SlogP: 3.05377	Reactive groups: 0

Topological Properties
Globularity: 0.104504	Sterimol/B1: 2.98127	Sterimol/B2: 3.28213	Sterimol/B3: 3.31838
Sterimol/B4: 6.20877	Sterimol/L: 13.1111

Surface and Volume Properties
Accessible surface: 475.977	Positive charged surface: 288.776	Negative charged surface: 187.201	Volume: 236.625
Hydrophobic surface: 388.812	Hydrophilic surface: 87.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00532011
CHEMBLOCK-ZINC02489675