ENAMINE-ZINC05792254

MMsINC code: MMs01639171

• Type: Neutral
• Formula: C₁₉H₂₃F₂N₃O₃
• SMILES: Fc1ccc(F)cc1C1(NC(=O)N(CC(=O)NC2CCCCC2C)C1=O)C
• InChI: InChI=1/C19H23F2N3O3/c1-11-5-3-4-6-15(11)22-16(25)10-24-17(26)19(2,23-18(24)27)13-9-12(20)7-8-14(13)21/h7-9,11,15H,3-6,10H2,1-2H3,(H,22,25)(H,23,27)/t11-,15+,19-/m1/s1

Potential Energy
Epot(MMFF94)=39.6605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.407 g/mol
• logS: -4.56504
• SlogP: 2.7382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0763872
• Sterimol/B1: 2.12586
• Sterimol/B2: 3.48854
• Sterimol/B3: 4.21805
• Sterimol/B4: 6.98657
• Sterimol/L: 17.2383

Surface and Volume Properties

• Accessible surface: 602.51
• Positive charged surface: 368.569
• Negative charged surface: 233.941
• Volume: 344.25
• Hydrophobic surface: 462.903
• Hydrophilic surface: 139.607

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1