MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03042127

Type: Ionized
Formula: C₂₀H₂₁Cl₂N₂O₂+

SMILES:

Clc1c2c([nH]c(-c3cc4OCCOc4cc3)c2CCCC[NH3+])cc(Cl)c1

InChI:

InChI=1/C20H20Cl2N2O2/c21-13-10-15(22)19-14(3-1-2-6-23)20(24-16(19)11-13)12-4-5-17-18(9-12)26-8-7-25-17/h4-5,9-11,24H,1-3,6-8,23H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3632 kcal/mol

Physical Properties
Molecular Weight: 392.306 g/mol	logS: -5.89368	SlogP: 4.47747	Reactive groups: 0

Topological Properties
Globularity: 0.100554	Sterimol/B1: 2.58766	Sterimol/B2: 5.33571	Sterimol/B3: 7.12078
Sterimol/B4: 7.77866	Sterimol/L: 15.181

Surface and Volume Properties
Accessible surface: 648.39	Positive charged surface: 415.431	Negative charged surface: 227.534	Volume: 357
Hydrophobic surface: 523.697	Hydrophilic surface: 124.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs03042126
PUBCHEM-ZINC03687577