MMsINC Database Search


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

MMsINC code: MMs00793313

Type: Neutral
Formula: C₁₈H₁₆ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)CN1CCc2c(C1)cccc2)C(F)(F)F

InChI:

InChI=1/C18H16ClF3N2O/c19-15-6-5-14(18(20,21)22)9-16(15)23-17(25)11-24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9H,7-8,10-11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.446 kcal/mol

Physical Properties
Molecular Weight: 368.786 g/mol	logS: -5.22747	SlogP: 4.93347	Reactive groups: 0

Topological Properties
Globularity: 0.0346501	Sterimol/B1: 2.95593	Sterimol/B2: 3.19543	Sterimol/B3: 3.5924
Sterimol/B4: 7.22372	Sterimol/L: 15.7885

Surface and Volume Properties
Accessible surface: 590.457	Positive charged surface: 280.45	Negative charged surface: 310.008	Volume: 310.5
Hydrophobic surface: 449.25	Hydrophilic surface: 141.207

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

Ions/Tautomers related molecules

MMs00793314
CHEMBRIDGE-ZINC04821129