MMsINC Database Search


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MMsINC code: MMs02153281

Type: Neutral
Formula: C₂₀H₁₄F₆N₂O

SMILES:

FC(F)(F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H14F6N2O/c21-19(22,23)12-5-3-4-11(10-12)18(29)28-9-8-14-13-6-1-2-7-15(13)27-16(14)17(28)20(24,25)26/h1-7,10,17,27H,8-9H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.711 kcal/mol

Physical Properties
Molecular Weight: 412.333 g/mol	logS: -5.95915	SlogP: 6.31547	Reactive groups: 0

Topological Properties
Globularity: 0.187135	Sterimol/B1: 3.20196	Sterimol/B2: 3.78657	Sterimol/B3: 5.7825
Sterimol/B4: 6.233	Sterimol/L: 15.4807

Surface and Volume Properties
Accessible surface: 572.508	Positive charged surface: 230.571	Negative charged surface: 336.572	Volume: 324.375
Hydrophobic surface: 344.684	Hydrophilic surface: 227.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.