MMsINC Database Search


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MMsINC code: MMs00091851

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NC(C)C

InChI:

InChI=1/C16H16N2O2/c1-10(2)17-14(19)9-18-13-8-4-6-11-5-3-7-12(15(11)13)16(18)20/h3-8,10H,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8182 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.30825	SlogP: 2.3246	Reactive groups: 0

Topological Properties
Globularity: 0.0670314	Sterimol/B1: 3.14372	Sterimol/B2: 3.71849	Sterimol/B3: 3.96289
Sterimol/B4: 5.86771	Sterimol/L: 14.8017

Surface and Volume Properties
Accessible surface: 500.329	Positive charged surface: 302.37	Negative charged surface: 188.212	Volume: 264.625
Hydrophobic surface: 377.154	Hydrophilic surface: 123.175

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.