SIAL-ZINC04556705

MMsINC code: MMs03922741

• Type: Neutral
• Formula: C₁₉H₃₆N₈O₄
• SMILES: O=C(NCC(=O)N)C1N(CCC1)C(=O)C(NC(=O)C(N)CC(C)C)CCCNC(N)=N
• InChI: InChI=1/C19H36N8O4/c1-11(2)9-12(20)16(29)26-13(5-3-7-24-19(22)23)18(31)27-8-4-6-14(27)17(30)25-10-15(21)28/h11-14H,3-10,20H2,1-2H3,(H2,21,28)(H,25,30)(H,26,29)(H4,22,23,24)/t12-,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=80.7558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.549 g/mol
• logS: -2.80806
• SlogP: -2.29963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0995126
• Sterimol/B1: 3.07156
• Sterimol/B2: 3.92126
• Sterimol/B3: 4.18942
• Sterimol/B4: 9.92847
• Sterimol/L: 17.6618

Surface and Volume Properties

• Accessible surface: 779.001
• Positive charged surface: 577.181
• Negative charged surface: 201.82
• Volume: 425.25
• Hydrophobic surface: 354.607
• Hydrophilic surface: 424.394

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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