MMsINC Database Search


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MMsINC code: MMs02216276

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

OCCc1ccc(NC(=O)Nc2ccccc2CC)cc1

InChI:

InChI=1/C17H20N2O2/c1-2-14-5-3-4-6-16(14)19-17(21)18-15-9-7-13(8-10-15)11-12-20/h3-10,20H,2,11-12H2,1H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1871 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.76023	SlogP: 3.42774	Reactive groups: 0

Topological Properties
Globularity: 0.037987	Sterimol/B1: 2.47921	Sterimol/B2: 3.06461	Sterimol/B3: 3.37626
Sterimol/B4: 7.33211	Sterimol/L: 17.2981

Surface and Volume Properties
Accessible surface: 553.288	Positive charged surface: 363.742	Negative charged surface: 189.545	Volume: 289
Hydrophobic surface: 433.901	Hydrophilic surface: 119.387

Pharmacophoric Properties
Hydrogen bond donors: 3	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.