PUBCHEM-ZINC03839487

MMsINC code: MMs03077634

• Type: Neutral
• Formula: C₂₉H₂₆N₄O₄
• SMILES: O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)Cc3c4c([nH]c3)cccc4)C2=O)cc1
• InChI: InChI=1/C29H26N4O4/c1-37-20-9-6-17(7-10-20)18-8-11-24-22(14-18)29(36)33-13-12-25(27(33)28(35)32-24)31-26(34)15-19-16-30-23-5-3-2-4-21(19)23/h2-11,14,16,25,27,30H,12-13,15H2,1H3,(H,31,34)(H,32,35)/t25-,27-/m0/s1

Potential Energy
Epot(MMFF94)=157.728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.551 g/mol
• logS: -6.89516
• SlogP: 3.73757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0515639
• Sterimol/B1: 2.28632
• Sterimol/B2: 3.72094
• Sterimol/B3: 6.06318
• Sterimol/B4: 6.21634
• Sterimol/L: 24.5254

Surface and Volume Properties

• Accessible surface: 800.192
• Positive charged surface: 495.142
• Negative charged surface: 289.438
• Volume: 461.75
• Hydrophobic surface: 622.562
• Hydrophilic surface: 177.63

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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