MMsINC Database Search


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

MMsINC code: MMs00352763

Type: Ionized
Formula: C₁₃H₁₆ClF₂N₂O+

SMILES:

Clc1ccc(C(=O)N2CC[NH+](CC2)CC)c(F)c1F

InChI:

InChI=1/C13H15ClF2N2O/c1-2-17-5-7-18(8-6-17)13(19)9-3-4-10(14)12(16)11(9)15/h3-4H,2,5-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2781 kcal/mol

Physical Properties
Molecular Weight: 289.733 g/mol	logS: -3.09882	SlogP: 0.9788	Reactive groups: 0

Topological Properties
Globularity: 0.0812303	Sterimol/B1: 2.91925	Sterimol/B2: 2.95906	Sterimol/B3: 3.69999
Sterimol/B4: 5.86471	Sterimol/L: 14.8942

Surface and Volume Properties
Accessible surface: 486.397	Positive charged surface: 292.683	Negative charged surface: 193.714	Volume: 254.5
Hydrophobic surface: 406.585	Hydrophilic surface: 79.812

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

MMs00352762
ASINEX-ZINC04568650