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MMsINC code: MMs00132197

Type: Neutral
Formula: C₁₉H₂₁ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1NC1CCCC1

InChI:

InChI=1/C19H20ClN3/c1-13-6-11-17-22-18(14-7-9-15(20)10-8-14)19(23(17)12-13)21-16-4-2-3-5-16/h6-12,16,21H,2-5H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8222 kcal/mol

Physical Properties
Molecular Weight: 326.851 g/mol	logS: -4.80139	SlogP: 4.8647	Reactive groups: 0

Topological Properties
Globularity: 0.0784372	Sterimol/B1: 2.9417	Sterimol/B2: 3.8875	Sterimol/B3: 3.93703
Sterimol/B4: 8.65615	Sterimol/L: 15.7539

Surface and Volume Properties
Accessible surface: 577.752	Positive charged surface: 360.852	Negative charged surface: 216.9	Volume: 325.875
Hydrophobic surface: 519.667	Hydrophilic surface: 58.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs00132198
ASINEX-ZINC00417891