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MMsINC code: MMs01141704

Type: Ionized
Formula: C₂₂H₂₄ClN₄O+

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N1CC[NH+](CC1)CC)-c1ccccc1

InChI:

InChI=1/C22H23ClN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-19(17-8-4-3-5-9-17)24-27(21)20-11-7-6-10-18(20)23/h3-11,16H,2,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6775 kcal/mol

Physical Properties
Molecular Weight: 395.914 g/mol	logS: -5.21087	SlogP: 2.5533	Reactive groups: 0

Topological Properties
Globularity: 0.155213	Sterimol/B1: 2.14478	Sterimol/B2: 3.59407	Sterimol/B3: 7.02939
Sterimol/B4: 7.29461	Sterimol/L: 17.1347

Surface and Volume Properties
Accessible surface: 638.883	Positive charged surface: 391.249	Negative charged surface: 247.634	Volume: 385.75
Hydrophobic surface: 557.287	Hydrophilic surface: 81.596

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

search links for this molecule:

Parent related molecule:

MMs01141703
COMGENEX-ZINC04490387