CHEMDIV-ZINC06894717

MMsINC code: MMs01056529

• Type: Neutral
• Formula: C₂₂H₂₂FN₃O₂
• SMILES: Fc1ccccc1CNC(=O)C1CC2N(CCC2)C12c1c(NC2=O)cccc1
• InChI: InChI=1/C22H22FN3O2/c23-18-9-3-1-6-14(18)13-24-20(27)17-12-15-7-5-11-26(15)22(17)16-8-2-4-10-19(16)25-21(22)28/h1-4,6,8-10,15,17H,5,7,11-13H2,(H,24,27)(H,25,28)/t15-,17-,22-/m0/s1

Potential Energy
Epot(MMFF94)=102.425 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: 0.150981
• Sterimol/B1: 3.12574
• Sterimol/B2: 4.56197
• Sterimol/B3: 4.91697
• Sterimol/B4: 6.3075
• Sterimol/L: 15.8922

Surface and Volume Properties

• Accessible surface: 599.112
• Positive charged surface: 381.688
• Negative charged surface: 217.425
• Volume: 353
• Hydrophobic surface: 524.29
• Hydrophilic surface: 74.822

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