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MMsINC code: MMs01196572

Type: Ionized
Formula: C₂₃H₃₀ClN₂O₂+

SMILES:

Clc1ccc(cc1)CN(C(=O)c1ccc(cc1)CC)CCC[NH+]1CCOCC1

InChI:

InChI=1/C23H29ClN2O2/c1-2-19-4-8-21(9-5-19)23(27)26(18-20-6-10-22(24)11-7-20)13-3-12-25-14-16-28-17-15-25/h4-11H,2-3,12-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3838 kcal/mol

Physical Properties
Molecular Weight: 401.958 g/mol	logS: -5.2831	SlogP: 3.11637	Reactive groups: 0

Topological Properties
Globularity: 0.124378	Sterimol/B1: 2.48888	Sterimol/B2: 4.05425	Sterimol/B3: 4.36781
Sterimol/B4: 13.9629	Sterimol/L: 15.011

Surface and Volume Properties
Accessible surface: 716.493	Positive charged surface: 474.848	Negative charged surface: 241.645	Volume: 408.75
Hydrophobic surface: 623.839	Hydrophilic surface: 92.654

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

MMs01196571
COMGENEX-ZINC06733766