ASINEX-ZINC04883097

MMsINC code: MMs00393242

• Type: Neutral
• Formula: C₂₂H₂₆FN₃O
• SMILES: Fc1ccc(cc1)CN1C2CC(NC(=O)Nc3ccccc3)CC1CCC2
• InChI: InChI=1/C22H26FN3O/c23-17-11-9-16(10-12-17)15-26-20-7-4-8-21(26)14-19(13-20)25-22(27)24-18-5-2-1-3-6-18/h1-3,5-6,9-12,19-21H,4,7-8,13-15H2,(H2,24,25,27)/t19-,20+,21-

Potential Energy
Epot(MMFF94)=71.9529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.468 g/mol
• logS: -4.69549
• SlogP: 4.7993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0936095
• Sterimol/B1: 3.88135
• Sterimol/B2: 4.11199
• Sterimol/B3: 4.86004
• Sterimol/B4: 7.1588
• Sterimol/L: 16.5782

Surface and Volume Properties

• Accessible surface: 633.734
• Positive charged surface: 402.591
• Negative charged surface: 231.143
• Volume: 361.375
• Hydrophobic surface: 572.547
• Hydrophilic surface: 61.187

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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