NIH-ZINC04093284

MMsINC code: MMs02530908

• Type: Neutral
• Formula: C₂₅H₃₂N₄O₃
• SMILES: O=C(N(CC(=O)NC1CCCCC1)c1cc(ccc1C)C)CCC(=O)Nc1ncccc1
• InChI: InChI=1/C25H32N4O3/c1-18-11-12-19(2)21(16-18)29(17-24(31)27-20-8-4-3-5-9-20)25(32)14-13-23(30)28-22-10-6-7-15-26-22/h6-7,10-12,15-16,20H,3-5,8-9,13-14,17H2,1-2H3,(H,27,31)(H,26,28,30)

Potential Energy
Epot(MMFF94)=89.5408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.556 g/mol
• logS: -4.57247
• SlogP: 3.89924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0957744
• Sterimol/B1: 2.08707
• Sterimol/B2: 3.14263
• Sterimol/B3: 7.69463
• Sterimol/B4: 9.36024
• Sterimol/L: 20.9399

Surface and Volume Properties

• Accessible surface: 778.521
• Positive charged surface: 554.302
• Negative charged surface: 224.219
• Volume: 439.375
• Hydrophobic surface: 664.783
• Hydrophilic surface: 113.738

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