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MMsINC code: MMs02039541

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7246 kcal/mol

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

Topological Properties
Globularity: 0.0725946	Sterimol/B1: 3.17244	Sterimol/B2: 3.26651	Sterimol/B3: 5.08263
Sterimol/B4: 5.16304	Sterimol/L: 18.4192

Surface and Volume Properties
Accessible surface: 579.265	Positive charged surface: 359.512	Negative charged surface: 219.753	Volume: 322.25
Hydrophobic surface: 531.153	Hydrophilic surface: 48.112

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:

MMs02039539
IFLAB-ZINC04315381