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MMsINC code: MMs02039544

Type: Ionized
Formula: C₁₉H₂₁ClN₃+

SMILES:

Clc1ccccc1C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20ClN3/c20-16-8-2-1-6-14(16)12-23-11-5-7-15(13-23)19-21-17-9-3-4-10-18(17)22-19/h1-4,6,8-10,15H,5,7,11-13H2,(H,21,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7266 kcal/mol

Physical Properties
Molecular Weight: 326.851 g/mol	logS: -4.47406	SlogP: 3.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0726699	Sterimol/B1: 3.17704	Sterimol/B2: 3.26718	Sterimol/B3: 5.08263
Sterimol/B4: 5.16076	Sterimol/L: 18.4175

Surface and Volume Properties
Accessible surface: 579.089	Positive charged surface: 357.868	Negative charged surface: 221.221	Volume: 321.875
Hydrophobic surface: 531.482	Hydrophilic surface: 47.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02039542
IFLAB-ZINC04315382