MMsINC Database Search


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MMsINC code: MMs00920411

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

o1nc(cc1CCC)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H16N2O2/c1-2-6-12-9-13(16-18-12)14(17)15-10-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5695 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.12856	SlogP: 2.82347	Reactive groups: 0

Topological Properties
Globularity: 0.0489037	Sterimol/B1: 3.08333	Sterimol/B2: 3.32719	Sterimol/B3: 3.82296
Sterimol/B4: 4.54645	Sterimol/L: 17.0898

Surface and Volume Properties
Accessible surface: 508.272	Positive charged surface: 309.809	Negative charged surface: 198.463	Volume: 244.625
Hydrophobic surface: 401.423	Hydrophilic surface: 106.849

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.