MMsINC Database Search


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

MMsINC code: MMs00245620

Type: Neutral
Formula: C₂₅H₂₂FN₃O₂

SMILES:

Fc1ccccc1C(=O)N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)Cc1cccnc1

InChI:

InChI=1/C25H22FN3O2/c1-16-9-10-19-12-20(24(30)28-23(19)17(16)2)15-29(14-18-6-5-11-27-13-18)25(31)21-7-3-4-8-22(21)26/h3-13H,14-15H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.744 kcal/mol

Physical Properties
Molecular Weight: 415.468 g/mol	logS: -5.49839	SlogP: 4.78204	Reactive groups: 0

Topological Properties
Globularity: 0.093694	Sterimol/B1: 3.62699	Sterimol/B2: 4.46795	Sterimol/B3: 6.45363
Sterimol/B4: 6.88449	Sterimol/L: 16.6157

Surface and Volume Properties
Accessible surface: 654.302	Positive charged surface: 390.045	Negative charged surface: 264.257	Volume: 391.5
Hydrophobic surface: 566.774	Hydrophilic surface: 87.528

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.