MMsINC Database Search


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MMsINC code: MMs00597681

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(Nc1cc(ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C15H15NO/c1-11-5-3-7-13(9-11)15(17)16-14-8-4-6-12(2)10-14/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1509 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -4.30271	SlogP: 3.55574	Reactive groups: 0

Topological Properties
Globularity: 0.0251958	Sterimol/B1: 2.52351	Sterimol/B2: 2.701	Sterimol/B3: 3.48059
Sterimol/B4: 5.86419	Sterimol/L: 14.5674

Surface and Volume Properties
Accessible surface: 470.867	Positive charged surface: 271.991	Negative charged surface: 198.876	Volume: 234.75
Hydrophobic surface: 434.213	Hydrophilic surface: 36.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.