PUBCHEM-ZINC05975149

MMsINC code: MMs03470823

• Type: Neutral
• Formula: C₁₆H₂₂N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nccc(NC3CCCC3)c2nc1
• InChI: InChI=1/C16H22N4O4/c21-7-11-13(22)14(23)16(24-11)20-8-18-12-10(5-6-17-15(12)20)19-9-3-1-2-4-9/h5-6,8-9,11,13-14,16,21-23H,1-4,7H2,(H,17,19)/t11-,13-,14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=107.83 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.376 g/mol
• logS: -1.99448
• SlogP: 0.4928
• Reactive groups: 0

Topological Properties

• Globularity: 0.043603
• Sterimol/B1: 2.93906
• Sterimol/B2: 3.24858
• Sterimol/B3: 3.91167
• Sterimol/B4: 6.57346
• Sterimol/L: 17.1907

Surface and Volume Properties

• Accessible surface: 579.991
• Positive charged surface: 462.627
• Negative charged surface: 117.364
• Volume: 308.375
• Hydrophobic surface: 395.312
• Hydrophilic surface: 184.679

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