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MMsINC code: MMs03538470

Type: Ionized
Formula: C₂₂H₃₀Cl₂N₂+2

SMILES:

Clc1cc(ccc1)C[NH2+]CC1CCC(CC1)C[NH2+]Cc1cc(Cl)ccc1

InChI:

InChI=1/C22H28Cl2N2/c23-21-5-1-3-19(11-21)15-25-13-17-7-9-18(10-8-17)14-26-16-20-4-2-6-22(24)12-20/h1-6,11-12,17-18,25-26H,7-10,13-16H2/p+2/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0462 kcal/mol

Physical Properties
Molecular Weight: 393.402 g/mol	logS: -5.1886	SlogP: 4.1596	Reactive groups: 0

Topological Properties
Globularity: 0.0500832	Sterimol/B1: 2.42157	Sterimol/B2: 4.82577	Sterimol/B3: 5.17781
Sterimol/B4: 6.76196	Sterimol/L: 19.1197

Surface and Volume Properties
Accessible surface: 729.691	Positive charged surface: 445.059	Negative charged surface: 284.631	Volume: 400.5
Hydrophobic surface: 680.868	Hydrophilic surface: 48.823

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:

MMs03538469
PUBCHEM-ZINC06092363