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MMsINC code: MMs02316716

Type: Neutral
Formula: C₂₃H₂₃Cl₃N₂+2

SMILES:

Clc1ccc(cc1)C1[NH+](CC[NH+]1Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1

InChI:

InChI=1/C23H21Cl3N2/c24-20-7-1-17(2-8-20)15-27-13-14-28(16-18-3-9-21(25)10-4-18)23(27)19-5-11-22(26)12-6-19/h1-12,23H,13-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8032 kcal/mol

Physical Properties
Molecular Weight: 433.81 g/mol	logS: -6.87368	SlogP: 4.4575	Reactive groups: 0

Topological Properties
Globularity: 0.118262	Sterimol/B1: 3.277	Sterimol/B2: 4.5703	Sterimol/B3: 4.99284
Sterimol/B4: 8.29748	Sterimol/L: 18.8467

Surface and Volume Properties
Accessible surface: 696.457	Positive charged surface: 330.453	Negative charged surface: 366.004	Volume: 408
Hydrophobic surface: 673.613	Hydrophilic surface: 22.844

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

MMs02316717
NCID-ZINC01683131