NCID-ZINC06006433

MMsINC code: MMs02516126

• Type: Neutral
• Formula: C₂₄H₄₂N₄O₆
• SMILES: O(C(C)(C)C)C(=O)NC1CCCCC1NC(=O)C(=O)NC1CCCCC1NC(OC(C)(C)C)=O
• InChI: InChI=1/C24H42N4O6/c1-23(2,3)33-21(31)27-17-13-9-7-11-15(17)25-19(29)20(30)26-16-12-8-10-14-18(16)28-22(32)34-24(4,5)6/h15-18H,7-14H2,1-6H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/t15-,16+,17+,18-

Potential Energy
Epot(MMFF94)=68.737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.622 g/mol
• logS: -4.30956
• SlogP: 2.8906
• Reactive groups: 0

Topological Properties

• Globularity: 0.12697
• Sterimol/B1: 4.13036
• Sterimol/B2: 5.28163
• Sterimol/B3: 5.42176
• Sterimol/B4: 7.91072
• Sterimol/L: 20.8404

Surface and Volume Properties

• Accessible surface: 845.052
• Positive charged surface: 601.068
• Negative charged surface: 243.984
• Volume: 477.25
• Hydrophobic surface: 607.02
• Hydrophilic surface: 238.032

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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