CHEMDIV-ZINC04571668

MMsINC code: MMs00938115

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄
• SMILES: O(CCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccccc1)CC
• InChI: InChI=1/C22H27N3O4/c1-2-29-15-9-14-23-22(28)20(17-10-5-3-6-11-17)25-19(26)16-24-21(27)18-12-7-4-8-13-18/h3-8,10-13,20H,2,9,14-16H2,1H3,(H,23,28)(H,24,27)(H,25,26)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=84.6836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.475 g/mol
• logS: -4.31567
• SlogP: 1.9122
• Reactive groups: 0

Topological Properties

• Globularity: 0.045627
• Sterimol/B1: 3.10814
• Sterimol/B2: 3.42521
• Sterimol/B3: 5.02943
• Sterimol/B4: 7.64156
• Sterimol/L: 24.0824

Surface and Volume Properties

• Accessible surface: 752.266
• Positive charged surface: 493.957
• Negative charged surface: 258.31
• Volume: 393.125
• Hydrophobic surface: 604.502
• Hydrophilic surface: 147.764

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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