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MMsINC code: MMs03414321

Type: Ionized
Formula: C₂₂H₃₀Cl₂N₂+2

SMILES:

Clc1ccccc1CC[NH2+]C1CCC([NH2+]CCc2ccccc2Cl)CC1

InChI:

InChI=1/C22H28Cl2N2/c23-21-7-3-1-5-17(21)13-15-25-19-9-11-20(12-10-19)26-16-14-18-6-2-4-8-22(18)24/h1-8,19-20,25-26H,9-16H2/p+2/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.252 kcal/mol

Physical Properties
Molecular Weight: 393.402 g/mol	logS: -5.15888	SlogP: 3.21654	Reactive groups: 0

Topological Properties
Globularity: 0.0362864	Sterimol/B1: 2.7018	Sterimol/B2: 3.44954	Sterimol/B3: 3.84473
Sterimol/B4: 7.69769	Sterimol/L: 20.9868

Surface and Volume Properties
Accessible surface: 705.356	Positive charged surface: 421.177	Negative charged surface: 284.179	Volume: 397.5
Hydrophobic surface: 666.217	Hydrophilic surface: 39.139

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

search links for this molecule:

Parent related molecule:

MMs03414320
PUBCHEM-ZINC05847081