NIH-ZINC04092918

MMsINC code: MMs02530781

• Type: Neutral
• Formula: C₂₅H₃₂N₄O₃
• SMILES: O=C(N(CC(=O)NC1CCCC1)c1cc(C)c(cc1)C)CCCC(=O)Nc1ncccc1
• InChI: InChI=1/C25H32N4O3/c1-18-13-14-21(16-19(18)2)29(17-24(31)27-20-8-3-4-9-20)25(32)12-7-11-23(30)28-22-10-5-6-15-26-22/h5-6,10,13-16,20H,3-4,7-9,11-12,17H2,1-2H3,(H,27,31)(H,26,28,30)

Potential Energy
Epot(MMFF94)=104.065 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: 0.0587358
• Sterimol/B1: 1.99529
• Sterimol/B2: 4.24215
• Sterimol/B3: 4.47049
• Sterimol/B4: 12.8292
• Sterimol/L: 20.9678

Surface and Volume Properties

• Accessible surface: 785.543
• Positive charged surface: 561.855
• Negative charged surface: 223.688
• Volume: 441.75
• Hydrophobic surface: 666.65
• Hydrophilic surface: 118.893

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