PUBCHEM-ZINC06198731

MMsINC code: MMs03606761

• Type: Neutral
• Formula: C₂₃H₂₆N₆O₅
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C23H26N6O5/c1-34-23(33)19(8-13-10-25-16-5-3-2-4-15(13)16)29-22(32)18(9-14-11-24-12-26-14)28-21(31)17-6-7-20(30)27-17/h2-5,10-12,17-19,25H,6-9H2,1H3,(H,24,26)(H,27,30)(H,28,31)(H,29,32)/t17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=106.991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.498 g/mol
• logS: -3.45473
• SlogP: 0.09734
• Reactive groups: 0

Topological Properties

• Globularity: 0.158484
• Sterimol/B1: 2.08031
• Sterimol/B2: 3.73385
• Sterimol/B3: 6.10468
• Sterimol/B4: 10.7039
• Sterimol/L: 17.6177

Surface and Volume Properties

• Accessible surface: 741.853
• Positive charged surface: 514.672
• Negative charged surface: 223.017
• Volume: 423.75
• Hydrophobic surface: 511.482
• Hydrophilic surface: 230.371

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0