NCID-ZINC05022914

MMsINC code: MMs02429110

• Type: Neutral
• Formula: C₂₈H₃₂N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C28H32N4O5/c1-28(2,3)37-27(35)32-23(13-17-15-29-21-11-7-5-9-19(17)21)25(33)31-24(26(34)36-4)14-18-16-30-22-12-8-6-10-20(18)22/h5-12,15-16,23-24,29-30H,13-14H2,1-4H3,(H,31,33)(H,32,35)/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=127.077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.587 g/mol
• logS: -5.64084
• SlogP: 3.98544
• Reactive groups: 0

Topological Properties

• Globularity: 0.227877
• Sterimol/B1: 4.46025
• Sterimol/B2: 4.92541
• Sterimol/B3: 5.71102
• Sterimol/B4: 8.53982
• Sterimol/L: 15.5882

Surface and Volume Properties

• Accessible surface: 777.032
• Positive charged surface: 502.78
• Negative charged surface: 268.928
• Volume: 485.5
• Hydrophobic surface: 561.792
• Hydrophilic surface: 215.24

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 0