COMGENEX-ZINC06696907

MMsINC code: MMs01188802

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₄
• SMILES: o1cccc1Cn1c2c(nc1CCNC(=O)C1CCC1)cc(cc2)C(O)=O
• InChI: InChI=1/C20H21N3O4/c24-19(13-3-1-4-13)21-9-8-18-22-16-11-14(20(25)26)6-7-17(16)23(18)12-15-5-2-10-27-15/h2,5-7,10-11,13H,1,3-4,8-9,12H2,(H,21,24)(H,25,26)

Potential Energy
Epot(MMFF94)=51.2371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.405 g/mol
• logS: -4.05096
• SlogP: 3.10097
• Reactive groups: 0

Topological Properties

• Globularity: 0.0577262
• Sterimol/B1: 2.26862
• Sterimol/B2: 3.36158
• Sterimol/B3: 3.89076
• Sterimol/B4: 9.99811
• Sterimol/L: 18.2623

Surface and Volume Properties

• Accessible surface: 647.111
• Positive charged surface: 271.119
• Negative charged surface: 207.88
• Volume: 347.625
• Hydrophobic surface: 475.798
• Hydrophilic surface: 171.313

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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