IFLAB-ZINC05252725

MMsINC code: MMs02084166

• Type: Neutral
• Formula: C₂₁H₂₂N₄O₃
• SMILES: O=C(N1CCCc2c1cc(NC(=O)C(=O)NCc1ncccc1)cc2)C1CC1
• InChI: InChI=1/C21H22N4O3/c26-19(23-13-17-5-1-2-10-22-17)20(27)24-16-9-8-14-4-3-11-25(18(14)12-16)21(28)15-6-7-15/h1-2,5,8-10,12,15H,3-4,6-7,11,13H2,(H,23,26)(H,24,27)

Potential Energy
Epot(MMFF94)=120.64 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.432 g/mol
• logS: -3.21282
• SlogP: 2.29207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0348203
• Sterimol/B1: 3.15524
• Sterimol/B2: 4.42886
• Sterimol/B3: 4.57388
• Sterimol/B4: 5.99936
• Sterimol/L: 19.7656

Surface and Volume Properties

• Accessible surface: 676.839
• Positive charged surface: 448.135
• Negative charged surface: 228.705
• Volume: 357.875
• Hydrophobic surface: 498.166
• Hydrophilic surface: 178.673

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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