PUBCHEM-ZINC05975152

MMsINC code: MMs03470827

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nccc(NC3CCCCC3)c2nc1
• InChI: InChI=1/C17H24N4O4/c22-8-12-14(23)15(24)17(25-12)21-9-19-13-11(6-7-18-16(13)21)20-10-4-2-1-3-5-10/h6-7,9-10,12,14-15,17,22-24H,1-5,8H2,(H,18,20)/t12-,14-,15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=104.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.403 g/mol
• logS: -2.5097
• SlogP: 0.8829
• Reactive groups: 0

Topological Properties

• Globularity: 0.0427431
• Sterimol/B1: 3.3556
• Sterimol/B2: 3.37179
• Sterimol/B3: 3.88849
• Sterimol/B4: 6.0279
• Sterimol/L: 18.209

Surface and Volume Properties

• Accessible surface: 601.254
• Positive charged surface: 485.478
• Negative charged surface: 115.776
• Volume: 324
• Hydrophobic surface: 413.829
• Hydrophilic surface: 187.425

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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