NCID-ZINC05785141

MMsINC code: MMs02497638

• Type: Neutral
• Formula: C₁₃H₂₁N₃O₄
• SMILES: O1C(CO)C(NCCC)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C13H21N3O4/c1-3-4-14-9-5-11(20-10(9)7-17)16-6-8(2)12(18)15-13(16)19/h6,9-11,14,17H,3-5,7H2,1-2H3,(H,15,18,19)/t9-,10+,11+/m0/s1

Potential Energy
Epot(MMFF94)=17.911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.328 g/mol
• logS: -0.79137
• SlogP: -0.0825
• Reactive groups: 0

Topological Properties

• Globularity: 0.0970484
• Sterimol/B1: 2.28229
• Sterimol/B2: 3.48103
• Sterimol/B3: 3.77454
• Sterimol/B4: 8.5214
• Sterimol/L: 15.3096

Surface and Volume Properties

• Accessible surface: 531.345
• Positive charged surface: 379.134
• Negative charged surface: 152.211
• Volume: 269.375
• Hydrophobic surface: 330.572
• Hydrophilic surface: 200.773

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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