NCID-ZINC06040243

MMsINC code: MMs02518493

• Type: Neutral
• Formula: C₁₆H₂₆N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCCN1CCOCC1
• InChI: InChI=1/C16H26N4O6/c21-10-11-13(22)14(23)15(26-11)20-5-2-12(18-16(20)24)17-3-1-4-19-6-8-25-9-7-19/h2,5,11,13-15,21-23H,1,3-4,6-10H2,(H,17,18,24)/t11-,13+,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=104.973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.406 g/mol
• logS: -0.35756
• SlogP: -1.9149
• Reactive groups: 0

Topological Properties

• Globularity: 0.035781
• Sterimol/B1: 2.3929
• Sterimol/B2: 3.34063
• Sterimol/B3: 4.30328
• Sterimol/B4: 5.59505
• Sterimol/L: 19.527

Surface and Volume Properties

• Accessible surface: 623.122
• Positive charged surface: 498.587
• Negative charged surface: 124.535
• Volume: 334.25
• Hydrophobic surface: 398.58
• Hydrophilic surface: 224.542

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1