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MMsINC code: MMs03058005

Type: Ionized
Formula: C₂₀H₂₅Cl₂N₂O₂+

SMILES:

Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1cc(OCC)c(OC)cc1

InChI:

InChI=1/C20H24Cl2N2O2/c1-3-26-19-12-14(4-7-18(19)25-2)20(24-10-8-23-9-11-24)16-6-5-15(21)13-17(16)22/h4-7,12-13,20,23H,3,8-11H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.068 kcal/mol

Physical Properties
Molecular Weight: 396.338 g/mol	logS: -4.81217	SlogP: 3.0737	Reactive groups: 0

Topological Properties
Globularity: 0.329481	Sterimol/B1: 2.56614	Sterimol/B2: 5.90982	Sterimol/B3: 7.81753
Sterimol/B4: 7.99507	Sterimol/L: 14.0679

Surface and Volume Properties
Accessible surface: 653.237	Positive charged surface: 440.325	Negative charged surface: 212.912	Volume: 376.5
Hydrophobic surface: 580.409	Hydrophilic surface: 72.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03058004
PUBCHEM-ZINC03725694