SIAL-ZINC04533758

MMsINC code: MMs03918851

• Type: Neutral
• Formula: C₁₅H₃₁N₉O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)CCCNC(N)=N)CO)CCCNC(N)=N
• InChI: InChI=1/C15H31N9O5/c16-8(3-1-5-21-14(17)18)11(26)24-10(7-25)12(27)23-9(13(28)29)4-2-6-22-15(19)20/h8-10,25H,1-7,16H2,(H,23,27)(H,24,26)(H,28,29)(H4,17,18,21)(H4,19,20,22)/t8-,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=-12.0905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.471 g/mol
• logS: -0.8685
• SlogP: -4.11326
• Reactive groups: 0

Topological Properties

• Globularity: 0.0914477
• Sterimol/B1: 4.21773
• Sterimol/B2: 5.73011
• Sterimol/B3: 6.27456
• Sterimol/B4: 6.35134
• Sterimol/L: 20.8112

Surface and Volume Properties

• Accessible surface: 748.338
• Positive charged surface: 554.013
• Negative charged surface: 194.324
• Volume: 385.875
• Hydrophobic surface: 224.721
• Hydrophilic surface: 523.617

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 8
• 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