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MMsINC code: MMs00941789

Type: Neutral
Formula: C₁₇H₁₇ClN₃+

SMILES:

Clc1ccc(cc1)-c1n(C)c([nH+]c1)NCc1ccccc1

InChI:

InChI=1/C17H16ClN3/c1-21-16(14-7-9-15(18)10-8-14)12-20-17(21)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4023 kcal/mol

Physical Properties
Molecular Weight: 298.797 g/mol	logS: -5.15429	SlogP: 4.3973	Reactive groups: 0

Topological Properties
Globularity: 0.0613281	Sterimol/B1: 2.3686	Sterimol/B2: 2.91619	Sterimol/B3: 4.47283
Sterimol/B4: 5.51703	Sterimol/L: 18.5319

Surface and Volume Properties
Accessible surface: 561.224	Positive charged surface: 346.458	Negative charged surface: 214.766	Volume: 294
Hydrophobic surface: 479.084	Hydrophilic surface: 82.14

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

MMs00941790
CHEMDIV-ZINC04678699