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MMsINC code: MMs00941761

Type: Neutral
Formula: C₁₈H₁₉ClN₃+

SMILES:

Clc1ccc(cc1)CNc1[nH+]cc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C18H18ClN3/c1-13-3-7-15(8-4-13)17-12-21-18(22(17)2)20-11-14-5-9-16(19)10-6-14/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)=24.0561 kcal/mol

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

Topological Properties
Globularity: 0.0502828	Sterimol/B1: 2.99532	Sterimol/B2: 3.62527	Sterimol/B3: 3.79594
Sterimol/B4: 4.96284	Sterimol/L: 19.4446

Surface and Volume Properties
Accessible surface: 589.854	Positive charged surface: 371.363	Negative charged surface: 218.491	Volume: 310.625
Hydrophobic surface: 509.078	Hydrophilic surface: 80.776

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

MMs00941762
CHEMDIV-ZINC04678568