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MMsINC code: MMs00728357

Type: Ionized
Formula: C₁₉H₂₃ClN₃O+

SMILES:

Clc1ccc(NC(=O)NCCC[NH+]2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C19H22ClN3O/c20-17-6-8-18(9-7-17)22-19(24)21-11-3-12-23-13-10-15-4-1-2-5-16(15)14-23/h1-2,4-9H,3,10-14H2,(H2,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5012 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -4.18952	SlogP: 2.75917	Reactive groups: 0

Topological Properties
Globularity: 0.0203704	Sterimol/B1: 3.11189	Sterimol/B2: 3.32189	Sterimol/B3: 3.517
Sterimol/B4: 5.83708	Sterimol/L: 22.1371

Surface and Volume Properties
Accessible surface: 641.741	Positive charged surface: 396.045	Negative charged surface: 245.696	Volume: 341.25
Hydrophobic surface: 555.095	Hydrophilic surface: 86.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00728356
CHEMBRIDGE-ZINC02861003