NCID-ZINC05957550

MMsINC code: MMs02513803

• Type: Neutral
• Formula: C₂₄H₃₄N₄O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(ON=C1CCCC1)=O)C
• InChI: InChI=1/C24H34N4O6/c1-16(26-23(32)33-24(2,3)4)21(30)27-19(14-17-10-6-5-7-11-17)22(31)25-15-20(29)34-28-18-12-8-9-13-18/h5-7,10-11,16,19H,8-9,12-15H2,1-4H3,(H,25,31)(H,26,32)(H,27,30)/t16-,19+/m1/s1

Potential Energy
Epot(MMFF94)=138.633 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.558 g/mol
• logS: -4.49418
• SlogP: 2.21647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0356696
• Sterimol/B1: 2.05726
• Sterimol/B2: 4.91132
• Sterimol/B3: 6.31925
• Sterimol/B4: 6.59879
• Sterimol/L: 24.4012

Surface and Volume Properties

• Accessible surface: 827.098
• Positive charged surface: 560.399
• Negative charged surface: 266.699
• Volume: 455.75
• Hydrophobic surface: 592.916
• Hydrophilic surface: 234.182

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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