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MMsINC code: MMs02116421

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)c1cc([nH]c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C19H17F3N4O2/c20-19(21,22)15-4-2-13(3-5-15)17(27)14-10-16(25-11-14)18(28)24-6-1-8-26-9-7-23-12-26/h2-5,7,9-12,25H,1,6,8H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3612 kcal/mol

Physical Properties
Molecular Weight: 390.365 g/mol	logS: -3.75085	SlogP: 3.859	Reactive groups: 0

Topological Properties
Globularity: 0.0184383	Sterimol/B1: 3.35152	Sterimol/B2: 3.59004	Sterimol/B3: 3.78041
Sterimol/B4: 6.02089	Sterimol/L: 20.5787

Surface and Volume Properties
Accessible surface: 649.121	Positive charged surface: 350.57	Negative charged surface: 298.551	Volume: 339
Hydrophobic surface: 381.275	Hydrophilic surface: 267.846

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.