CHEMDIV-ZINC06894726

MMsINC code: MMs01056547

• Type: Neutral
• Formula: C₂₂H₂₂FN₃O₂
• SMILES: Fc1cc(ccc1)CNC(=O)C1CC2N(CCC2)C12c1c(NC2=O)cccc1
• InChI: InChI=1/C22H22FN3O2/c23-15-6-3-5-14(11-15)13-24-20(27)18-12-16-7-4-10-26(16)22(18)17-8-1-2-9-19(17)25-21(22)28/h1-3,5-6,8-9,11,16,18H,4,7,10,12-13H2,(H,24,27)(H,25,28)/t16-,18+,22+/m1/s1

Potential Energy
Epot(MMFF94)=115.607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.435 g/mol
• logS: -4.50218
• SlogP: 3.3517
• Reactive groups: 0

Topological Properties

• Globularity: 0.117147
• Sterimol/B1: 2.59563
• Sterimol/B2: 3.21226
• Sterimol/B3: 5.44213
• Sterimol/B4: 7.97961
• Sterimol/L: 15.837

Surface and Volume Properties

• Accessible surface: 596.156
• Positive charged surface: 364.848
• Negative charged surface: 231.308
• Volume: 351.875
• Hydrophobic surface: 512.403
• Hydrophilic surface: 83.753

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