NIH-ZINC04195098

MMsINC code: MMs02533154

• Type: Neutral
• Formula: C₂₆H₃₈N₄O₅
• SMILES: O1CCN(CC1)C(CNC(=O)CN1C(=O)C2(NC1=O)CC(CC(C2)C)(C)C)c1ccc(OC)cc1
• InChI: InChI=1/C26H38N4O5/c1-18-13-25(2,3)17-26(14-18)23(32)30(24(33)28-26)16-22(31)27-15-21(29-9-11-35-12-10-29)19-5-7-20(34-4)8-6-19/h5-8,18,21H,9-17H2,1-4H3,(H,27,31)(H,28,33)/t18-,21-,26-/m0/s1

Potential Energy
Epot(MMFF94)=123.596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.613 g/mol
• logS: -5.23151
• SlogP: 2.417
• Reactive groups: 0

Topological Properties

• Globularity: 0.110489
• Sterimol/B1: 4.45078
• Sterimol/B2: 5.52604
• Sterimol/B3: 5.83664
• Sterimol/B4: 8.21289
• Sterimol/L: 18.9447

Surface and Volume Properties

• Accessible surface: 788.966
• Positive charged surface: 601.35
• Negative charged surface: 187.616
• Volume: 472.25
• Hydrophobic surface: 599.252
• Hydrophilic surface: 189.714

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0