NCID-ZINC05758123

MMsINC code: MMs02494432

• Type: Neutral
• Formula: C₂₄H₃₀N₄O₆
• SMILES: O(C(=O)C)c1ccc(cc1)CC(N)C(=O)NNC(=O)C(NC(OCc1ccccc1)=O)C(C)C
• InChI: InChI=1/C24H30N4O6/c1-15(2)21(26-24(32)33-14-18-7-5-4-6-8-18)23(31)28-27-22(30)20(25)13-17-9-11-19(12-10-17)34-16(3)29/h4-12,15,20-21H,13-14,25H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=118.332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.526 g/mol
• logS: -4.66989
• SlogP: 1.84647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0390277
• Sterimol/B1: 2.31839
• Sterimol/B2: 3.76973
• Sterimol/B3: 6.8968
• Sterimol/B4: 7.5536
• Sterimol/L: 24.8627

Surface and Volume Properties

• Accessible surface: 838.869
• Positive charged surface: 508.744
• Negative charged surface: 330.125
• Volume: 446.875
• Hydrophobic surface: 581.638
• Hydrophilic surface: 257.231

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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