MMsINC Database Search


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

MMsINC code: MMs01020267

Type: Neutral
Formula: C₂₂H₁₆F₂N₂O₃

SMILES:

Fc1cc(NC(=O)c2c3c(CN(C3=O)c3ccc(OC)cc3)ccc2)cc(F)c1

InChI:

InChI=1/C22H16F2N2O3/c1-29-18-7-5-17(6-8-18)26-12-13-3-2-4-19(20(13)22(26)28)21(27)25-16-10-14(23)9-15(24)11-16/h2-11H,12H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.183 kcal/mol

Physical Properties
Molecular Weight: 394.377 g/mol	logS: -5.98161	SlogP: 4.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0115217	Sterimol/B1: 2.67523	Sterimol/B2: 2.90162	Sterimol/B3: 3.78261
Sterimol/B4: 8.31777	Sterimol/L: 19.2376

Surface and Volume Properties
Accessible surface: 633.363	Positive charged surface: 366.75	Negative charged surface: 266.613	Volume: 345.125
Hydrophobic surface: 569.337	Hydrophilic surface: 64.026

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.