NIH-ZINC04092787

MMsINC code: MMs02530747

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₄
• SMILES: O(CCNC(=O)C(N(C(=O)CCC(=O)Nc1ncccc1)C1CCCC1)c1ccc(cc1)C)C
• InChI: InChI=1/C26H34N4O4/c1-19-10-12-20(13-11-19)25(26(33)28-17-18-34-2)30(21-7-3-4-8-21)24(32)15-14-23(31)29-22-9-5-6-16-27-22/h5-6,9-13,16,21,25H,3-4,7-8,14-15,17-18H2,1-2H3,(H,28,33)(H,27,29,31)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=194.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.582 g/mol
• logS: -3.98346
• SlogP: 3.47932
• Reactive groups: 0

Topological Properties

• Globularity: 0.083369
• Sterimol/B1: 2.25086
• Sterimol/B2: 2.45212
• Sterimol/B3: 6.02815
• Sterimol/B4: 10.4792
• Sterimol/L: 21.0246

Surface and Volume Properties

• Accessible surface: 777.863
• Positive charged surface: 583.199
• Negative charged surface: 194.664
• Volume: 454.875
• Hydrophobic surface: 658.992
• Hydrophilic surface: 118.871

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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