CHEMBLOCK-ZINC04626068

MMsINC code: MMs00566029

• Type: Neutral
• Formula: C₂₂H₁₇F₂N₃O₃
• SMILES: Fc1cc(ccc1)C1N(CCc2nc[nH]c2)C(=O)C(=O)C1C(=O)c1ccc(F)cc1
• InChI: InChI=1/C22H17F2N3O3/c23-15-6-4-13(5-7-15)20(28)18-19(14-2-1-3-16(24)10-14)27(22(30)21(18)29)9-8-17-11-25-12-26-17/h1-7,10-12,18-19H,8-9H2,(H,25,26)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=70.8143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.392 g/mol
• logS: -4.93741
• SlogP: 2.97757
• Reactive groups: 0

Topological Properties

• Globularity: 0.123386
• Sterimol/B1: 2.46945
• Sterimol/B2: 3.3613
• Sterimol/B3: 6.40319
• Sterimol/B4: 7.58513
• Sterimol/L: 18.1812

Surface and Volume Properties

• Accessible surface: 651.09
• Positive charged surface: 344.89
• Negative charged surface: 306.2
• Volume: 359.25
• Hydrophobic surface: 492.52
• Hydrophilic surface: 158.57

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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