MMsINC Database Search


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MMsINC code: MMs00242013

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O₂

SMILES:

FC(F)(F)C(=O)N(CC1=Cc2c(NC1=O)c(ccc2)C)Cc1ccc(cc1)C

InChI:

InChI=1/C21H19F3N2O2/c1-13-6-8-15(9-7-13)11-26(20(28)21(22,23)24)12-17-10-16-5-3-4-14(2)18(16)25-19(17)27/h3-10H,11-12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.254 kcal/mol

Physical Properties
Molecular Weight: 388.389 g/mol	logS: -5.77664	SlogP: 4.91634	Reactive groups: 0

Topological Properties
Globularity: 0.0687746	Sterimol/B1: 2.72141	Sterimol/B2: 2.89636	Sterimol/B3: 4.59107
Sterimol/B4: 7.80604	Sterimol/L: 17.367

Surface and Volume Properties
Accessible surface: 606.044	Positive charged surface: 310.123	Negative charged surface: 295.921	Volume: 345.875
Hydrophobic surface: 438.58	Hydrophilic surface: 167.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.