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MMsINC code: MMs01219942

Type: Ionized
Formula: C₂₂H₃₂ClN₄O+

SMILES:

Clc1ccccc1-n1nc(CCC)c(C(=O)N2CC[NH+](CC2)CC)c1CCC

InChI:

InChI=1/C22H31ClN4O/c1-4-9-18-21(22(28)26-15-13-25(6-3)14-16-26)20(10-5-2)27(24-18)19-12-8-7-11-17(19)23/h7-8,11-12H,4-6,9-10,13-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7272 kcal/mol

Physical Properties
Molecular Weight: 403.978 g/mol	logS: -4.72353	SlogP: 2.79124	Reactive groups: 0

Topological Properties
Globularity: 0.221915	Sterimol/B1: 2.02917	Sterimol/B2: 3.81752	Sterimol/B3: 5.29437
Sterimol/B4: 11.2288	Sterimol/L: 15.7629

Surface and Volume Properties
Accessible surface: 700.597	Positive charged surface: 480.231	Negative charged surface: 220.367	Volume: 414.125
Hydrophobic surface: 579.911	Hydrophilic surface: 120.686

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:

MMs01219941
COMGENEX-ZINC06873187