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MMsINC code: MMs02397938

Type: Tautomer
Formula: C₂₂H₃₂Cl₂N₂+2

SMILES:

Clc1ccc(cc1)C[NH2+]CCCCCCCC[NH2+]Cc1ccc(Cl)cc1

InChI:

InChI=1/C22H30Cl2N2/c23-21-11-7-19(8-12-21)17-25-15-5-3-1-2-4-6-16-26-18-20-9-13-22(24)14-10-20/h7-14,25-26H,1-6,15-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9377 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -5.91754	SlogP: 4.6938	Reactive groups: 0

Topological Properties
Globularity: 0.0231703	Sterimol/B1: 2.46058	Sterimol/B2: 3.91704	Sterimol/B3: 4.06296
Sterimol/B4: 4.88536	Sterimol/L: 27.8858

Surface and Volume Properties
Accessible surface: 785.109	Positive charged surface: 503.809	Negative charged surface: 281.3	Volume: 409.75
Hydrophobic surface: 721.755	Hydrophilic surface: 63.354

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: 0

search links for this molecule:

Parent related molecule:

MMs02397937
NCID-ZINC04722959