BACHEM-ZINC04899828

MMsINC code: MMs00485386

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(Cc1nc[nH]c1)C(O)=O
• InChI: InChI=1/C20H26N4O5/c1-3-13(2)17(24-20(28)29-11-14-7-5-4-6-8-14)18(25)23-16(19(26)27)9-15-10-21-12-22-15/h4-8,10,12-13,16-17H,3,9,11H2,1-2H3,(H,21,22)(H,23,25)(H,24,28)(H,26,27)/t13-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=62.0268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.451 g/mol
• logS: -3.60872
• SlogP: 2.12907
• Reactive groups: 0

Topological Properties

• Globularity: 0.123241
• Sterimol/B1: 2.10161
• Sterimol/B2: 4.07175
• Sterimol/B3: 7.69269
• Sterimol/B4: 7.93328
• Sterimol/L: 17.6036

Surface and Volume Properties

• Accessible surface: 694.708
• Positive charged surface: 457.923
• Negative charged surface: 236.785
• Volume: 382.75
• Hydrophobic surface: 451.948
• Hydrophilic surface: 242.76

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: 0
• Oprea's lead like rule: 1