CHEMBLOCK-ZINC04626065

MMsINC code: MMs00566011

• Type: Neutral
• Formula: C₂₂H₁₇F₂N₃O₃
• SMILES: Fc1ccc(cc1)C1N(CCc2nc[nH]c2)C(=O)C(=O)C1C(=O)c1ccc(F)cc1
• InChI: InChI=1/C22H17F2N3O3/c23-15-5-1-13(2-6-15)19-18(20(28)14-3-7-16(24)8-4-14)21(29)22(30)27(19)10-9-17-11-25-12-26-17/h1-8,11-12,18-19H,9-10H2,(H,25,26)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=71.1978 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: 0.122493
• Sterimol/B1: 2.63885
• Sterimol/B2: 4.98632
• Sterimol/B3: 6.16059
• Sterimol/B4: 6.2227
• Sterimol/L: 18.1807

Surface and Volume Properties

• Accessible surface: 645.055
• Positive charged surface: 344.678
• Negative charged surface: 300.377
• Volume: 360.375
• Hydrophobic surface: 486.512
• Hydrophilic surface: 158.543

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