MMsINC Database Search


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MMsINC code: MMs00430050

Type: Neutral
Formula: C₂₁H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=CC=C(NC(=O)Cc2ccccc2)C1=O

InChI:

InChI=1/C21H17F3N2O2/c22-21(23,24)17-9-4-8-16(12-17)14-26-11-5-10-18(20(26)28)25-19(27)13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.619 kcal/mol

Physical Properties
Molecular Weight: 386.373 g/mol	logS: -5.47629	SlogP: 4.38197	Reactive groups: 0

Topological Properties
Globularity: 0.064769	Sterimol/B1: 2.8698	Sterimol/B2: 3.44546	Sterimol/B3: 4.80437
Sterimol/B4: 7.0017	Sterimol/L: 18.0909

Surface and Volume Properties
Accessible surface: 632.869	Positive charged surface: 317.292	Negative charged surface: 315.577	Volume: 342.75
Hydrophobic surface: 468.588	Hydrophilic surface: 164.281

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.