NCID-ZINC05022921

MMsINC code: MMs02429112

• 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)=123.037 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: 0.272937
• Sterimol/B1: 4.26962
• Sterimol/B2: 4.29506
• Sterimol/B3: 7.52487
• Sterimol/B4: 7.92632
• Sterimol/L: 16.1053

Surface and Volume Properties

• Accessible surface: 791.16
• Positive charged surface: 507.671
• Negative charged surface: 276.591
• Volume: 483.5
• Hydrophobic surface: 575.932
• Hydrophilic surface: 215.228

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