MMsINC Database Search


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MMsINC code: MMs01060130

Type: Neutral
Formula: C₂₅H₂₂F₂N₂O

SMILES:

Fc1cc(ccc1)CNC(=O)c1cc2c(n(Cc3ccc(F)cc3)c(C)c2C)cc1

InChI:

InChI=1/C25H22F2N2O/c1-16-17(2)29(15-18-6-9-21(26)10-7-18)24-11-8-20(13-23(16)24)25(30)28-14-19-4-3-5-22(27)12-19/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)=75.2311 kcal/mol

Physical Properties
Molecular Weight: 404.46 g/mol	logS: -6.31454	SlogP: 6.04744	Reactive groups: 0

Topological Properties
Globularity: 0.0593334	Sterimol/B1: 2.27903	Sterimol/B2: 2.85413	Sterimol/B3: 4.78623
Sterimol/B4: 9.7823	Sterimol/L: 17.7413

Surface and Volume Properties
Accessible surface: 687.614	Positive charged surface: 363.449	Negative charged surface: 318.359	Volume: 391.875
Hydrophobic surface: 625.343	Hydrophilic surface: 62.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.