MMsINC Database Search


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MMsINC code: MMs00839985

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c23-19(21-15-16-7-3-1-4-8-16)17-11-13-22(14-12-17)20(24)18-9-5-2-6-10-18/h1-10,17H,11-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6857 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.67435	SlogP: 3.1216	Reactive groups: 0

Topological Properties
Globularity: 0.0669772	Sterimol/B1: 2.98053	Sterimol/B2: 3.12113	Sterimol/B3: 3.8683
Sterimol/B4: 7.34753	Sterimol/L: 16.407

Surface and Volume Properties
Accessible surface: 600.698	Positive charged surface: 379.507	Negative charged surface: 221.19	Volume: 323.625
Hydrophobic surface: 526.61	Hydrophilic surface: 74.088

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.