SIAL-ZINC04545909

MMsINC code: MMs03922005

• Type: Neutral
• Formula: C₁₈H₃₂N₈O₄
• SMILES: O=C(NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)N)C1N(CCC1)C(=O)CN
• InChI: InChI=1/C18H32N8O4/c19-10-14(27)25-8-3-6-13(25)16(29)24-11(4-1-7-23-18(21)22)17(30)26-9-2-5-12(26)15(20)28/h11-13H,1-10,19H2,(H2,20,28)(H,24,29)(H4,21,22,23)/t11-,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=76.3278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.506 g/mol
• logS: -1.69503
• SlogP: -2.83953
• Reactive groups: 0

Topological Properties

• Globularity: 0.1951
• Sterimol/B1: 2.18524
• Sterimol/B2: 5.82416
• Sterimol/B3: 7.63494
• Sterimol/B4: 8.65936
• Sterimol/L: 15.8456

Surface and Volume Properties

• Accessible surface: 734.437
• Positive charged surface: 561.971
• Negative charged surface: 172.466
• Volume: 399.5
• Hydrophobic surface: 372.925
• Hydrophilic surface: 361.512

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0