MMsINC Database Search


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MMsINC code: MMs02358868

Type: Neutral
Formula: C₂₁H₂₄ClNO

SMILES:

Clc1ccc(cc1)C(=O)N1CCC(CC1)CCCc1ccccc1

InChI:

InChI=1/C21H24ClNO/c22-20-11-9-19(10-12-20)21(24)23-15-13-18(14-16-23)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,18H,4,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0981 kcal/mol

Physical Properties
Molecular Weight: 341.882 g/mol	logS: -5.96128	SlogP: 5.21507	Reactive groups: 0

Topological Properties
Globularity: 0.0474944	Sterimol/B1: 3.13769	Sterimol/B2: 3.84185	Sterimol/B3: 4.15551
Sterimol/B4: 4.18576	Sterimol/L: 20.4974

Surface and Volume Properties
Accessible surface: 623.353	Positive charged surface: 365.718	Negative charged surface: 257.635	Volume: 343.625
Hydrophobic surface: 590.603	Hydrophilic surface: 32.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.