NCID-ZINC05757992

MMsINC code: MMs02494287

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₄
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C1NCCC1)Cc1c2c([nH]c1)cccc2)Cc1ccccc1)C
• InChI: InChI=1/C26H30N4O4/c1-34-26(33)23(14-17-8-3-2-4-9-17)30-25(32)22(29-24(31)21-12-7-13-27-21)15-18-16-28-20-11-6-5-10-19(18)20/h2-6,8-11,16,21-23,27-28H,7,12-15H2,1H3,(H,29,31)(H,30,32)/t21-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=131.005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.55 g/mol
• logS: -4.61181
• SlogP: 1.84764
• Reactive groups: 0

Topological Properties

• Globularity: 0.264161
• Sterimol/B1: 2.36183
• Sterimol/B2: 3.0042
• Sterimol/B3: 8.63935
• Sterimol/B4: 12.0049
• Sterimol/L: 13.8904

Surface and Volume Properties

• Accessible surface: 763.909
• Positive charged surface: 511.99
• Negative charged surface: 247.71
• Volume: 451.625
• Hydrophobic surface: 622.04
• Hydrophilic surface: 141.869

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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