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MMsINC code: MMs01551456

Type: Ionized
Formula: C₂₁H₂₄ClN₄+

SMILES:

Clc1ccccc1\C=N\c1nc2c(n1CC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C21H23ClN4/c22-18-9-3-2-8-17(18)16-23-21-24-19-10-4-5-11-20(19)26(21)15-14-25-12-6-1-7-13-25/h2-5,8-11,16H,1,6-7,12-15H2/p+1/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6198 kcal/mol

Physical Properties
Molecular Weight: 367.904 g/mol	logS: -5.58701	SlogP: 3.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0767027	Sterimol/B1: 2.99384	Sterimol/B2: 3.5719	Sterimol/B3: 3.76931
Sterimol/B4: 11.6015	Sterimol/L: 14.8143

Surface and Volume Properties
Accessible surface: 630.263	Positive charged surface: 418.435	Negative charged surface: 211.828	Volume: 367.875
Hydrophobic surface: 569.71	Hydrophilic surface: 60.553

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:

MMs01551454
ENAMINE-ZINC04741745