PUBCHEM-ZINC06025646

MMsINC code: MMs03500667

• Type: Neutral
• Formula: C₁₆H₂₀N₄O₅
• SMILES: O1C(C(O)C(O)C1CO)c1[nH]c(C(=O)NCc2ccccc2)c(n1)N
• InChI: InChI=1/C16H20N4O5/c17-14-10(16(24)18-6-8-4-2-1-3-5-8)19-15(20-14)13-12(23)11(22)9(7-21)25-13/h1-5,9,11-13,21-23H,6-7,17H2,(H,18,24)(H,19,20)/t9-,11+,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=56.087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.359 g/mol
• logS: -1.57743
• SlogP: -0.5622
• Reactive groups: 0

Topological Properties

• Globularity: 0.0750316
• Sterimol/B1: 3.5431
• Sterimol/B2: 3.66917
• Sterimol/B3: 3.80002
• Sterimol/B4: 8.89136
• Sterimol/L: 15.1059

Surface and Volume Properties

• Accessible surface: 617.62
• Positive charged surface: 417.463
• Negative charged surface: 200.157
• Volume: 311.375
• Hydrophobic surface: 324.657
• Hydrophilic surface: 292.963

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0