NCID-ZINC05882976

MMsINC code: MMs02509254

• Type: Neutral
• Formula: C₂₄H₃₄N₆O₇
• SMILES: Oc1ccc(cc1)CC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC1=O)C)C)C(C)C
• InChI: InChI=1/C24H34N6O7/c1-12(2)20-24(37)29-17(9-15-5-7-16(31)8-6-15)23(36)26-10-18(32)25-11-19(33)27-13(3)21(34)28-14(4)22(35)30-20/h5-8,12-14,17,20,31H,9-11H2,1-4H3,(H,25,32)(H,26,36)(H,27,33)(H,28,34)(H,29,37)(H,30,35)/t13-,14-,17+,20+/m0/s1

Potential Energy
Epot(MMFF94)=235.957 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.571 g/mol
• logS: -3.62739
• SlogP: -2.18433
• Reactive groups: 0

Topological Properties

• Globularity: 0.12262
• Sterimol/B1: 3.74955
• Sterimol/B2: 5.03685
• Sterimol/B3: 5.33389
• Sterimol/B4: 7.366
• Sterimol/L: 18.7675

Surface and Volume Properties

• Accessible surface: 728.694
• Positive charged surface: 506.734
• Negative charged surface: 221.959
• Volume: 470.25
• Hydrophobic surface: 418.532
• Hydrophilic surface: 310.162

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0