MMsINC Database Search


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MMsINC code: MMs02132423

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(-c2ccccc2)c(CNC(=O)C2CCC2)c1C

InChI:

InChI=1/C16H18N2O2/c1-11-14(10-17-16(19)13-8-5-9-13)15(18-20-11)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2378 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.71001	SlogP: 3.33272	Reactive groups: 0

Topological Properties
Globularity: 0.0760976	Sterimol/B1: 2.1837	Sterimol/B2: 3.40777	Sterimol/B3: 3.5339
Sterimol/B4: 9.96985	Sterimol/L: 13.5615

Surface and Volume Properties
Accessible surface: 505.388	Positive charged surface: 180.36	Negative charged surface: 170.059	Volume: 270.125
Hydrophobic surface: 439.012	Hydrophilic surface: 66.376

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.