MMsINC Database Search


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

MMsINC code: MMs03920300

Type: Neutral
Formula: C₂₃H₂₁Cl₂N₂+

SMILES:

Clc1cccc(Cl)c1C[n+]1c2cc(C)c(cc2n(c1)Cc1ccccc1)C

InChI:

InChI=1/C23H21Cl2N2/c1-16-11-22-23(12-17(16)2)27(14-19-20(24)9-6-10-21(19)25)15-26(22)13-18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9497 kcal/mol

Physical Properties
Molecular Weight: 396.341 g/mol	logS: -7.52043	SlogP: 6.48184	Reactive groups: 0

Topological Properties
Globularity: 0.128369	Sterimol/B1: 3.55692	Sterimol/B2: 4.50087	Sterimol/B3: 5.26775
Sterimol/B4: 8.38719	Sterimol/L: 14.9637

Surface and Volume Properties
Accessible surface: 641.196	Positive charged surface: 331.353	Negative charged surface: 309.843	Volume: 378.25
Hydrophobic surface: 614.535	Hydrophilic surface: 26.661

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.