MMsINC Database Search


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

MMsINC code: MMs01803299

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CCCCC1c1ccc[n+](c1)C

InChI:

InChI=1/C18H19Cl2N2O/c1-21-9-4-5-13(12-21)17-6-2-3-10-22(17)18(23)15-8-7-14(19)11-16(15)20/h4-5,7-9,11-12,17H,2-3,6,10H2,1H3/q+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.627 kcal/mol

Physical Properties
Molecular Weight: 350.269 g/mol	logS: -4.02713	SlogP: 4.64	Reactive groups: 0

Topological Properties
Globularity: 0.140217	Sterimol/B1: 2.51962	Sterimol/B2: 3.97273	Sterimol/B3: 5.50983
Sterimol/B4: 7.47959	Sterimol/L: 15.2313

Surface and Volume Properties
Accessible surface: 559.396	Positive charged surface: 347.041	Negative charged surface: 212.355	Volume: 317
Hydrophobic surface: 510.274	Hydrophilic surface: 49.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules: no related molecules available.