PUBCHEM-ZINC05826761

MMsINC code: MMs03403354

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₂
• SMILES: O=C(Nc1cc(ccc1)/C(=N/NC(=O)CCc1ccccc1)/C)C1CCCCC1
• InChI: InChI=1/C24H29N3O2/c1-18(26-27-23(28)16-15-19-9-4-2-5-10-19)21-13-8-14-22(17-21)25-24(29)20-11-6-3-7-12-20/h2,4-5,8-10,13-14,17,20H,3,6-7,11-12,15-16H2,1H3,(H,25,29)(H,27,28)/b26-18-

Potential Energy
Epot(MMFF94)=111.804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.515 g/mol
• logS: -5.84431
• SlogP: 4.67837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0660909
• Sterimol/B1: 2.36676
• Sterimol/B2: 2.77541
• Sterimol/B3: 6.00464
• Sterimol/B4: 8.78976
• Sterimol/L: 20.9683

Surface and Volume Properties

• Accessible surface: 732.791
• Positive charged surface: 477.12
• Negative charged surface: 255.671
• Volume: 401.375
• Hydrophobic surface: 640.806
• Hydrophilic surface: 91.985

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1