PUBCHEM-ZINC05220928

MMsINC code: MMs03224944

• Type: Neutral
• Formula: C₂₆H₃₂N₄O₄
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc1c2c([nH]c1)cccc2)C(C)C)C
• InChI: InChI=1/C26H32N4O4/c1-16(2)23(26(33)34-3)30-25(32)22(14-18-15-28-21-12-8-7-11-19(18)21)29-24(31)20(27)13-17-9-5-4-6-10-17/h4-12,15-16,20,22-23,28H,13-14,27H2,1-3H3,(H,29,31)(H,30,32)/t20-,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=132.328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.566 g/mol
• logS: -4.7146
• SlogP: 2.07894
• Reactive groups: 0

Topological Properties

• Globularity: 0.0859826
• Sterimol/B1: 2.49094
• Sterimol/B2: 5.55939
• Sterimol/B3: 6.30987
• Sterimol/B4: 9.20922
• Sterimol/L: 19.1052

Surface and Volume Properties

• Accessible surface: 767.991
• Positive charged surface: 500.502
• Negative charged surface: 264.529
• Volume: 458.5
• Hydrophobic surface: 583.41
• Hydrophilic surface: 184.581

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