ASINEX-ZINC03880766

MMsINC code: MMs00291556

• Type: Neutral
• Formula: C₁₇H₁₉N₃O₄
• SMILES: O1CCCC1CN1C(=O)\C(=C/Nc2cc(ccc2)C)\C(=O)NC1=O
• InChI: InChI=1/C17H19N3O4/c1-11-4-2-5-12(8-11)18-9-14-15(21)19-17(23)20(16(14)22)10-13-6-3-7-24-13/h2,4-5,8-9,13,18H,3,6-7,10H2,1H3,(H,19,21,23)/b14-9-/t13-/m0/s1

Potential Energy
Epot(MMFF94)=33.1763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.356 g/mol
• logS: -3.4637
• SlogP: 1.54822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437825
• Sterimol/B1: 2.34627
• Sterimol/B2: 2.88875
• Sterimol/B3: 4.21357
• Sterimol/B4: 8.69114
• Sterimol/L: 15.6833

Surface and Volume Properties

• Accessible surface: 573.452
• Positive charged surface: 372.168
• Negative charged surface: 201.284
• Volume: 302.5
• Hydrophobic surface: 434.475
• Hydrophilic surface: 138.977

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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