PUBCHEM-ZINC04261256

MMsINC code: MMs03108942

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₄
• SMILES: O(CC)c1ccc(NC(=O)C(=O)N\N=C\c2cccc(CC=C)c2O)cc1
• InChI: InChI=1/C20H21N3O4/c1-3-6-14-7-5-8-15(18(14)24)13-21-23-20(26)19(25)22-16-9-11-17(12-10-16)27-4-2/h3,5,7-13,24H,1,4,6H2,2H3,(H,22,25)(H,23,26)/b21-13+

Potential Energy
Epot(MMFF94)=127.062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.405 g/mol
• logS: -4.94048
• SlogP: 2.60817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0148139
• Sterimol/B1: 3.02701
• Sterimol/B2: 3.41219
• Sterimol/B3: 4.67758
• Sterimol/B4: 5.14636
• Sterimol/L: 22.7218

Surface and Volume Properties

• Accessible surface: 685.582
• Positive charged surface: 436.667
• Negative charged surface: 248.915
• Volume: 354
• Hydrophobic surface: 460.048
• Hydrophilic surface: 225.534

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