MMsINC Database Search


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MMsINC code: MMs01652054

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccc(\N=C\CCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.101 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -2.89106	SlogP: 3.72727	Reactive groups: 0

Topological Properties
Globularity: 0.0181041	Sterimol/B1: 2.42934	Sterimol/B2: 3.09664	Sterimol/B3: 3.61638
Sterimol/B4: 3.82914	Sterimol/L: 17.0441

Surface and Volume Properties
Accessible surface: 490.568	Positive charged surface: 291.269	Negative charged surface: 199.299	Volume: 237.125
Hydrophobic surface: 422.564	Hydrophilic surface: 68.004

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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Ions/Tautomers related molecules: no related molecules available.