MMsINC Database Search


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

MMsINC code: MMs01046813

Type: Neutral
Formula: C₁₇H₁₅ClF₂N₂O₂

SMILES:

Clc1cc2N(CC(Oc2cc1)CC)C(=O)Nc1cc(F)ccc1F

InChI:

InChI=1/C17H15ClF2N2O2/c1-2-12-9-22(15-7-10(18)3-6-16(15)24-12)17(23)21-14-8-11(19)4-5-13(14)20/h3-8,12H,2,9H2,1H3,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.263 kcal/mol

Physical Properties
Molecular Weight: 352.768 g/mol	logS: -5.19851	SlogP: 4.8277	Reactive groups: 0

Topological Properties
Globularity: 0.0238197	Sterimol/B1: 2.41307	Sterimol/B2: 2.53846	Sterimol/B3: 3.75051
Sterimol/B4: 10.0696	Sterimol/L: 14.8464

Surface and Volume Properties
Accessible surface: 559.803	Positive charged surface: 286.481	Negative charged surface: 273.322	Volume: 298.625
Hydrophobic surface: 509.516	Hydrophilic surface: 50.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.