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MMsINC code: MMs01917005

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₃+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(\N=C\C(\Cl)=C/c2ccccc2)CC1

InChI:

InChI=1/C20H21Cl2N3/c21-19-8-6-18(7-9-19)16-24-10-12-25(13-11-24)23-15-20(22)14-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2/p+1/b20-14+,23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3651 kcal/mol

Physical Properties
Molecular Weight: 375.323 g/mol	logS: -5.11981	SlogP: 3.6815	Reactive groups: 0

Topological Properties
Globularity: 0.0914795	Sterimol/B1: 2.44864	Sterimol/B2: 3.27677	Sterimol/B3: 4.95707
Sterimol/B4: 8.11614	Sterimol/L: 16.8104

Surface and Volume Properties
Accessible surface: 678.509	Positive charged surface: 393.672	Negative charged surface: 284.838	Volume: 365
Hydrophobic surface: 644.6	Hydrophilic surface: 33.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs01917006
IBS-ZINC05035123