IBS-ZINC04703046

MMsINC code: MMs01889076

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄
• SMILES: O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)C(=O)NCCCOC(C)C
• InChI: InChI=1/C22H27N3O4/c1-17(2)28-14-6-13-23-21(26)22(27)25-24-15-18-9-11-20(12-10-18)29-16-19-7-4-3-5-8-19/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,23,26)(H,25,27)/b24-15+

Potential Energy
Epot(MMFF94)=105.052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.475 g/mol
• logS: -4.75993
• SlogP: 2.9134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0140862
• Sterimol/B1: 2.39301
• Sterimol/B2: 3.68565
• Sterimol/B3: 4.87201
• Sterimol/B4: 5.93096
• Sterimol/L: 27.3858

Surface and Volume Properties

• Accessible surface: 786.153
• Positive charged surface: 509.292
• Negative charged surface: 276.861
• Volume: 398.125
• Hydrophobic surface: 588.545
• Hydrophilic surface: 197.608

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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