MMsINC Database Search


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MMsINC code: MMs02094794

Type: Neutral
Formula: C₂₂H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(cc1)COc1ccc(cc1)-c1nc2c(cn1)C(=O)CCC2

InChI:

InChI=1/C22H17F3N2O2/c23-22(24,25)16-8-4-14(5-9-16)13-29-17-10-6-15(7-11-17)21-26-12-18-19(27-21)2-1-3-20(18)28/h4-12H,1-3,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4251 kcal/mol

Physical Properties
Molecular Weight: 398.384 g/mol	logS: -6.57362	SlogP: 5.83827	Reactive groups: 0

Topological Properties
Globularity: 0.0229951	Sterimol/B1: 2.43428	Sterimol/B2: 3.52361	Sterimol/B3: 4.81694
Sterimol/B4: 4.91998	Sterimol/L: 21.4601

Surface and Volume Properties
Accessible surface: 651.041	Positive charged surface: 343.547	Negative charged surface: 302.298	Volume: 350.25
Hydrophobic surface: 477.27	Hydrophilic surface: 173.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.