MMsINC Database Search


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

MMsINC code: MMs02153491

Type: Neutral
Formula: C₂₂H₁₆FN₃O

SMILES:

Fc1cc(NC(=O)c2c3c(nnc2-c2ccccc2)cccc3)ccc1C

InChI:

InChI=1/C22H16FN3O/c1-14-11-12-16(13-18(14)23)24-22(27)20-17-9-5-6-10-19(17)25-26-21(20)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.393 kcal/mol

Physical Properties
Molecular Weight: 357.388 g/mol	logS: -6.78686	SlogP: 4.99662	Reactive groups: 0

Topological Properties
Globularity: 0.0811635	Sterimol/B1: 3.58776	Sterimol/B2: 3.67984	Sterimol/B3: 3.98496
Sterimol/B4: 8.55584	Sterimol/L: 15.7124

Surface and Volume Properties
Accessible surface: 592.754	Positive charged surface: 305.242	Negative charged surface: 280.682	Volume: 336.75
Hydrophobic surface: 517.912	Hydrophilic surface: 74.842

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.