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MMsINC code: MMs00941782

Type: Neutral
Formula: C₁₈H₁₉ClN₃+

SMILES:

Clc1ccccc1CNc1[nH+]cc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C18H18ClN3/c1-13-7-9-14(10-8-13)17-12-21-18(22(17)2)20-11-15-5-3-4-6-16(15)19/h3-10,12H,11H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0666 kcal/mol

Physical Properties
Molecular Weight: 312.824 g/mol	logS: -5.62821	SlogP: 4.70572	Reactive groups: 0

Topological Properties
Globularity: 0.0556817	Sterimol/B1: 2.93694	Sterimol/B2: 3.7227	Sterimol/B3: 4.60562
Sterimol/B4: 5.10464	Sterimol/L: 18.3769

Surface and Volume Properties
Accessible surface: 575.015	Positive charged surface: 369.596	Negative charged surface: 205.419	Volume: 311.5
Hydrophobic surface: 493.052	Hydrophilic surface: 81.963

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

MMs00941783
CHEMDIV-ZINC04678671