NCID-ZINC05765813

MMsINC code: MMs02496627

• Type: Neutral
• Formula: C₂₀H₃₈N₆O₄
• SMILES: O=C(NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C=O)C(NC(=O)C)CC(C)C
• InChI: InChI=1/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=57.0693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.562 g/mol
• logS: -3.99108
• SlogP: 0.01507
• Reactive groups: 1

Topological Properties

• Globularity: 0.143596
• Sterimol/B1: 2.71568
• Sterimol/B2: 4.22458
• Sterimol/B3: 7.41581
• Sterimol/B4: 8.37518
• Sterimol/L: 19.3149

Surface and Volume Properties

• Accessible surface: 769.919
• Positive charged surface: 547.852
• Negative charged surface: 222.067
• Volume: 427
• Hydrophobic surface: 429.642
• Hydrophilic surface: 340.277

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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