MMsINC Database Search


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MMsINC code: MMs00245498

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O₂

SMILES:

FC(F)(F)C(=O)N(CC1=Cc2cc(ccc2NC1=O)C)CCc1ccccc1

InChI:

InChI=1/C21H19F3N2O2/c1-14-7-8-18-16(11-14)12-17(19(27)25-18)13-26(20(28)21(22,23)24)10-9-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.079 kcal/mol

Physical Properties
Molecular Weight: 388.389 g/mol	logS: -5.67764	SlogP: 4.38399	Reactive groups: 0

Topological Properties
Globularity: 0.0566026	Sterimol/B1: 2.97384	Sterimol/B2: 4.42226	Sterimol/B3: 4.86188
Sterimol/B4: 6.43405	Sterimol/L: 17.7472

Surface and Volume Properties
Accessible surface: 605.79	Positive charged surface: 315.118	Negative charged surface: 290.672	Volume: 345.75
Hydrophobic surface: 438.483	Hydrophilic surface: 167.307

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.