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MMsINC code: MMs00017092

Type: Ionized
Formula: C₁₉H₂₂Cl₂N₃O+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH2+]CCCl)c2cc1

InChI:

InChI=1/C19H21Cl2N3O/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4035 kcal/mol

Physical Properties
Molecular Weight: 379.311 g/mol	logS: -5.11083	SlogP: 3.6542	Reactive groups: 1

Topological Properties
Globularity: 0.0333189	Sterimol/B1: 2.21814	Sterimol/B2: 2.88695	Sterimol/B3: 3.1089
Sterimol/B4: 12.8161	Sterimol/L: 17.7302

Surface and Volume Properties
Accessible surface: 674.088	Positive charged surface: 407.993	Negative charged surface: 255.455	Volume: 357.75
Hydrophobic surface: 512.297	Hydrophilic surface: 161.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00017091
ACROSORGANICS-ZINC04261995