NCID-ZINC04726215

MMsINC code: MMs02398225

• Type: Neutral
• Formula: C₂₂H₂₈N₆O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)CCC(NC(OCc1ccccc1)=O)C(=O)NN)C(=O)NN
• InChI: InChI=1/C22H28N6O6/c23-27-20(31)17(26-22(33)34-13-15-4-2-1-3-5-15)10-11-19(30)25-18(21(32)28-24)12-14-6-8-16(29)9-7-14/h1-9,17-18,29H,10-13,23-24H2,(H,25,30)(H,26,33)(H,27,31)(H,28,32)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=129.664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.502 g/mol
• logS: -3.84849
• SlogP: -0.25913
• Reactive groups: 0

Topological Properties

• Globularity: 0.161509
• Sterimol/B1: 2.67196
• Sterimol/B2: 5.3787
• Sterimol/B3: 6.31649
• Sterimol/B4: 10.8978
• Sterimol/L: 19.5012

Surface and Volume Properties

• Accessible surface: 823.286
• Positive charged surface: 505.48
• Negative charged surface: 317.806
• Volume: 434.25
• Hydrophobic surface: 445.96
• Hydrophilic surface: 377.326

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0