MMsINC Database Search


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MMsINC code: MMs00117540

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(Nc1ccccc1CC)c1ccccc1

InChI:

InChI=1/C15H15NO/c1-2-12-8-6-7-11-14(12)16-15(17)13-9-4-3-5-10-13/h3-11H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8179 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -4.03056	SlogP: 3.50127	Reactive groups: 0

Topological Properties
Globularity: 0.033532	Sterimol/B1: 2.20174	Sterimol/B2: 2.50268	Sterimol/B3: 3.43844
Sterimol/B4: 7.38489	Sterimol/L: 13.9888

Surface and Volume Properties
Accessible surface: 449.507	Positive charged surface: 254.881	Negative charged surface: 194.626	Volume: 234.625
Hydrophobic surface: 401.113	Hydrophilic surface: 48.394

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.