MMsINC Database Search


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MMsINC code: MMs02627397

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O1CCCC1CNC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c22-20(21-15-18-12-7-13-23-18)14-19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4801 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -3.81188	SlogP: 3.5038	Reactive groups: 0

Topological Properties
Globularity: 0.0879628	Sterimol/B1: 2.50515	Sterimol/B2: 3.48189	Sterimol/B3: 4.40688
Sterimol/B4: 8.50137	Sterimol/L: 16.4961

Surface and Volume Properties
Accessible surface: 601.092	Positive charged surface: 406.873	Negative charged surface: 194.219	Volume: 321.5
Hydrophobic surface: 558.089	Hydrophilic surface: 43.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.