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MMsINC code: MMs01177135

Type: Ionized
Formula: C₂₀H₂₈ClN₂O₂+

SMILES:

Clc1ccccc1C(=O)N(CC1CCC=CC1)CC[NH+]1CCOCC1

InChI:

InChI=1/C20H27ClN2O2/c21-19-9-5-4-8-18(19)20(24)23(16-17-6-2-1-3-7-17)11-10-22-12-14-25-15-13-22/h1-2,4-5,8-9,17H,3,6-7,10-16H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5936 kcal/mol

Physical Properties
Molecular Weight: 363.909 g/mol	logS: -3.33434	SlogP: 2.0536	Reactive groups: 0

Topological Properties
Globularity: 0.119953	Sterimol/B1: 2.10066	Sterimol/B2: 2.91287	Sterimol/B3: 5.76083
Sterimol/B4: 9.55309	Sterimol/L: 14.9035

Surface and Volume Properties
Accessible surface: 625.647	Positive charged surface: 437.527	Negative charged surface: 188.12	Volume: 367
Hydrophobic surface: 538.025	Hydrophilic surface: 87.622

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01177134
COMGENEX-ZINC06668961