MMsINC Database Search


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MMsINC code: MMs02067737

Type: Neutral
Formula: C₂₁H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)C2=CC=CN(Cc3ccc(cc3)C)C2=O)ccc1

InChI:

InChI=1/C21H17F3N2O2/c1-14-7-9-15(10-8-14)13-26-11-3-6-18(20(26)28)19(27)25-17-5-2-4-16(12-17)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)=89.539 kcal/mol

Physical Properties
Molecular Weight: 386.373 g/mol	logS: -5.88874	SlogP: 5.01272	Reactive groups: 0

Topological Properties
Globularity: 0.0525191	Sterimol/B1: 2.18413	Sterimol/B2: 2.26485	Sterimol/B3: 5.16626
Sterimol/B4: 8.96233	Sterimol/L: 16.4957

Surface and Volume Properties
Accessible surface: 623.7	Positive charged surface: 304.372	Negative charged surface: 319.328	Volume: 340.875
Hydrophobic surface: 462.087	Hydrophilic surface: 161.613

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.