MMsINC Database Search


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MMsINC code: MMs00572156

Type: Neutral
Formula: C₂₂H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(OC)c(cc1)C(=O)Nc1cc(ccc1)\C=C\c1ccncc1

InChI:

InChI=1/C22H17F3N2O2/c1-29-20-14-17(22(23,24)25)7-8-19(20)21(28)27-18-4-2-3-16(13-18)6-5-15-9-11-26-12-10-15/h2-14H,1H3,(H,27,28)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.442 kcal/mol

Physical Properties
Molecular Weight: 398.384 g/mol	logS: -6.07784	SlogP: 5.8432	Reactive groups: 0

Topological Properties
Globularity: 0.0229808	Sterimol/B1: 2.18305	Sterimol/B2: 2.27327	Sterimol/B3: 4.78681
Sterimol/B4: 9.17855	Sterimol/L: 19.9983

Surface and Volume Properties
Accessible surface: 661.697	Positive charged surface: 366.432	Negative charged surface: 295.265	Volume: 355.25
Hydrophobic surface: 505.262	Hydrophilic surface: 156.435

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.