NCID-ZINC05409808

MMsINC code: MMs02459759

• Type: Neutral
• Formula: C₂₅H₃₁N₅O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1ccccc1)C(=O)NN
• InChI: InChI=1/C25H31N5O4/c1-25(2,3)34-24(33)29-21(14-17-15-27-19-12-8-7-11-18(17)19)22(31)28-20(23(32)30-26)13-16-9-5-4-6-10-16/h4-12,15,20-21,27H,13-14,26H2,1-3H3,(H,28,31)(H,29,33)(H,30,32)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=138.216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.554 g/mol
• logS: -5.20126
• SlogP: 2.32104
• Reactive groups: 0

Topological Properties

• Globularity: 0.268864
• Sterimol/B1: 2.24733
• Sterimol/B2: 5.60366
• Sterimol/B3: 5.82403
• Sterimol/B4: 12.641
• Sterimol/L: 13.9887

Surface and Volume Properties

• Accessible surface: 753.482
• Positive charged surface: 462.182
• Negative charged surface: 287.725
• Volume: 453.5
• Hydrophobic surface: 488.7
• Hydrophilic surface: 264.782

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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