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MMsINC code: MMs01695315

Type: Ionized
Formula: C₁₈H₂₂ClN₄O₂+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)c(OC)cc1

InChI:

InChI=1/C18H21ClN4O2/c1-25-16-6-5-14(19)12-15(16)21-18(24)13-22-8-10-23(11-9-22)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.389 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -3.16885	SlogP: 1.0872	Reactive groups: 0

Topological Properties
Globularity: 0.0504639	Sterimol/B1: 2.5119	Sterimol/B2: 2.64062	Sterimol/B3: 4.83748
Sterimol/B4: 8.56211	Sterimol/L: 18.9546

Surface and Volume Properties
Accessible surface: 637.34	Positive charged surface: 449.918	Negative charged surface: 187.423	Volume: 343.875
Hydrophobic surface: 556.204	Hydrophilic surface: 81.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01695314
ENAMINE-ZINC06742325