MMsINC Database Search


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MMsINC code: MMs02105981

Type: Neutral
Formula: C₂₁H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=CC=C(C(=O)Nc2ccccc2C)C1=O

InChI:

InChI=1/C21H17F3N2O2/c1-14-6-2-3-10-18(14)25-19(27)17-9-5-11-26(20(17)28)13-15-7-4-8-16(12-15)21(22,23)24/h2-12H,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1582 kcal/mol

Physical Properties
Molecular Weight: 386.373 g/mol	logS: -5.57529	SlogP: 5.01272	Reactive groups: 0

Topological Properties
Globularity: 0.100811	Sterimol/B1: 2.23564	Sterimol/B2: 3.65206	Sterimol/B3: 6.14604
Sterimol/B4: 7.04385	Sterimol/L: 17.7296

Surface and Volume Properties
Accessible surface: 612.027	Positive charged surface: 295.721	Negative charged surface: 316.306	Volume: 341.75
Hydrophobic surface: 456.947	Hydrophilic surface: 155.08

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.