MMsINC Database Search


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

MMsINC code: MMs03212911

Type: Ionized
Formula: C₂₀H₂₅Cl₂N₂O₂+

SMILES:

Clc1cc(Cl)ccc1N1CC[NH+](CC1)CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H24Cl2N2O2/c1-25-19-6-3-15(13-20(19)26-2)7-8-23-9-11-24(12-10-23)18-5-4-16(21)14-17(18)22/h3-6,13-14H,7-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.574 kcal/mol

Physical Properties
Molecular Weight: 396.338 g/mol	logS: -4.73334	SlogP: 2.95817	Reactive groups: 0

Topological Properties
Globularity: 0.0350969	Sterimol/B1: 2.40542	Sterimol/B2: 2.63551	Sterimol/B3: 4.33244
Sterimol/B4: 7.22869	Sterimol/L: 21.3652

Surface and Volume Properties
Accessible surface: 671.64	Positive charged surface: 456.384	Negative charged surface: 215.256	Volume: 378.25
Hydrophobic surface: 627.209	Hydrophilic surface: 44.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03212910
PUBCHEM-ZINC05141269