MMsINC Database Search


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MMsINC code: MMs03775992

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccc(N\C=C/Cc2ccccc2)cc1

InChI:

InChI=1/C15H15NO/c17-15-10-8-14(9-11-15)16-12-4-7-13-5-2-1-3-6-13/h1-6,8-12,16-17H,7H2/b12-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3348 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -2.92133	SlogP: 3.56047	Reactive groups: 0

Topological Properties
Globularity: 0.068125	Sterimol/B1: 2.63903	Sterimol/B2: 3.10003	Sterimol/B3: 4.21396
Sterimol/B4: 4.83136	Sterimol/L: 15.903

Surface and Volume Properties
Accessible surface: 485.226	Positive charged surface: 276.135	Negative charged surface: 209.092	Volume: 236.875
Hydrophobic surface: 416.476	Hydrophilic surface: 68.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.