CHEMDIV-ZINC06894659

MMsINC code: MMs01056425

• Type: Neutral
• Formula: C₂₂H₂₂FN₃O₂
• SMILES: Fc1ccc(cc1)CNC(=O)C1CC2N(CCC2)C12c1c(NC2=O)cccc1
• InChI: InChI=1/C22H22FN3O2/c23-15-9-7-14(8-10-15)13-24-20(27)18-12-16-4-3-11-26(16)22(18)17-5-1-2-6-19(17)25-21(22)28/h1-2,5-10,16,18H,3-4,11-13H2,(H,24,27)(H,25,28)/t16-,18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=118.366 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: 0.156713
• Sterimol/B1: 2.53876
• Sterimol/B2: 3.03073
• Sterimol/B3: 6.69499
• Sterimol/B4: 6.91878
• Sterimol/L: 15.9823

Surface and Volume Properties

• Accessible surface: 576.518
• Positive charged surface: 367.49
• Negative charged surface: 209.028
• Volume: 349.625
• Hydrophobic surface: 472.272
• Hydrophilic surface: 104.246

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