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MMsINC code: MMs00690767

Type: Neutral
Formula: C₂₀H₂₄Cl₂N₂+2

SMILES:

Clc1cccc(Cl)c1C[NH+]1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H22Cl2N2/c21-19-9-4-10-20(22)18(19)16-24-14-12-23(13-15-24)11-5-8-17-6-2-1-3-7-17/h1-10H,11-16H2/p+2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5494 kcal/mol

Physical Properties
Molecular Weight: 363.332 g/mol	logS: -4.99658	SlogP: 2.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0843047	Sterimol/B1: 3.2229	Sterimol/B2: 4.26339	Sterimol/B3: 4.47161
Sterimol/B4: 7.20361	Sterimol/L: 17.1161

Surface and Volume Properties
Accessible surface: 634.925	Positive charged surface: 376.544	Negative charged surface: 258.381	Volume: 360.375
Hydrophobic surface: 588.039	Hydrophilic surface: 46.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00690769
CHEMBRIDGE-ZINC01226480