PUBCHEM-ZINC02548172

MMsINC code: MMs02899089

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₃
• SMILES: O(CCCC)CCCNc1ncnc2c1c(ccc2)C(O)=O
• InChI: InChI=1/C16H21N3O3/c1-2-3-9-22-10-5-8-17-15-14-12(16(20)21)6-4-7-13(14)18-11-19-15/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,20,21)(H,17,18,19)

Potential Energy
Epot(MMFF94)=50.4056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.362 g/mol
• logS: -3.60015
• SlogP: 2.9467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0142341
• Sterimol/B1: 2.81214
• Sterimol/B2: 2.87789
• Sterimol/B3: 3.6784
• Sterimol/B4: 6.1997
• Sterimol/L: 19.4591

Surface and Volume Properties

• Accessible surface: 585.643
• Positive charged surface: 418.575
• Negative charged surface: 161.685
• Volume: 296.25
• Hydrophobic surface: 405.713
• Hydrophilic surface: 179.93

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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