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MMsINC code: MMs02341123

Type: Ionized
Formula: C₂₁H₂₅ClN₃O+

SMILES:

Clc1cc2nc(cc(Nc3cc(C[NH+](CC)CC)c(O)cc3)c2cc1)C

InChI:

InChI=1/C21H24ClN3O/c1-4-25(5-2)13-15-11-17(7-9-21(15)26)24-19-10-14(3)23-20-12-16(22)6-8-18(19)20/h6-12,26H,4-5,13H2,1-3H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.809 kcal/mol

Physical Properties
Molecular Weight: 370.904 g/mol	logS: -4.78095	SlogP: 4.33692	Reactive groups: 0

Topological Properties
Globularity: 0.0403586	Sterimol/B1: 3.24363	Sterimol/B2: 3.67325	Sterimol/B3: 4.84024
Sterimol/B4: 6.16869	Sterimol/L: 18.9348

Surface and Volume Properties
Accessible surface: 658.585	Positive charged surface: 408.878	Negative charged surface: 244.523	Volume: 369.625
Hydrophobic surface: 546.483	Hydrophilic surface: 112.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02341122
NCID-ZINC01715198