MMsINC Database Search


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

MMsINC code: MMs01863126

Type: Neutral
Formula: C₁₉H₁₆Cl₃N₂+

SMILES:

Clc1cc(ccc1Cl)C[n+]1cc(n2CCCc12)-c1ccc(Cl)cc1

InChI:

InChI=1/C19H16Cl3N2/c20-15-6-4-14(5-7-15)18-12-23(19-2-1-9-24(18)19)11-13-3-8-16(21)17(22)10-13/h3-8,10,12H,1-2,9,11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7193 kcal/mol

Physical Properties
Molecular Weight: 378.71 g/mol	logS: -6.33614	SlogP: 5.93007	Reactive groups: 0

Topological Properties
Globularity: 0.100504	Sterimol/B1: 3.15173	Sterimol/B2: 3.61026	Sterimol/B3: 4.91357
Sterimol/B4: 7.61923	Sterimol/L: 16.6946

Surface and Volume Properties
Accessible surface: 589.762	Positive charged surface: 281.114	Negative charged surface: 308.649	Volume: 335.375
Hydrophobic surface: 552.692	Hydrophilic surface: 37.07

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.