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MMsINC code: MMs01138015

Type: Ionized
Formula: C₂₃H₂₇ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC[NH+](C)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H26ClN3O/c1-16-5-11-20(12-6-16)27-17(2)21(23(28)25-13-14-26(3)4)15-22(27)18-7-9-19(24)10-8-18/h5-12,15H,13-14H2,1-4H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4215 kcal/mol

Physical Properties
Molecular Weight: 396.942 g/mol	logS: -5.48238	SlogP: 3.28884	Reactive groups: 0

Topological Properties
Globularity: 0.0557924	Sterimol/B1: 2.56158	Sterimol/B2: 3.54175	Sterimol/B3: 3.75876
Sterimol/B4: 10.2315	Sterimol/L: 18.6035

Surface and Volume Properties
Accessible surface: 711.021	Positive charged surface: 469.768	Negative charged surface: 241.253	Volume: 404.75
Hydrophobic surface: 610.031	Hydrophilic surface: 100.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01138014
COMGENEX-ZINC04420510