MMsINC Database Search


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MMsINC code: MMs00632009

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(NC1c2c(-c3c1cccc3)cccc2)N(C)C

InChI:

InChI=1/C16H16N2O/c1-18(2)16(19)17-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h3-10,15H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5023 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.81502	SlogP: 3.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0971613	Sterimol/B1: 3.11878	Sterimol/B2: 3.89648	Sterimol/B3: 5.72902
Sterimol/B4: 6.02074	Sterimol/L: 12.8846

Surface and Volume Properties
Accessible surface: 489.794	Positive charged surface: 316.742	Negative charged surface: 161.355	Volume: 257
Hydrophobic surface: 462.87	Hydrophilic surface: 26.924

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.