MMsINC Database Search


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MMsINC code: MMs02008028

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1C(=O)NCCC1=Cc2c(NC1=O)cc(OC)cc2

InChI:

InChI=1/C20H17F3N2O3/c1-28-14-7-6-12-10-13(18(26)25-17(12)11-14)8-9-24-19(27)15-4-2-3-5-16(15)20(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5875 kcal/mol

Physical Properties
Molecular Weight: 390.361 g/mol	logS: -5.1541	SlogP: 4.1811	Reactive groups: 0

Topological Properties
Globularity: 0.0499034	Sterimol/B1: 3.35319	Sterimol/B2: 3.72648	Sterimol/B3: 4.81331
Sterimol/B4: 4.96321	Sterimol/L: 20.696

Surface and Volume Properties
Accessible surface: 628.039	Positive charged surface: 346.226	Negative charged surface: 281.813	Volume: 336.625
Hydrophobic surface: 439.327	Hydrophilic surface: 188.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.