NCID-ZINC04726219

MMsINC code: MMs02398228

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=129.127 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: 0.162675
• Sterimol/B1: 2.75837
• Sterimol/B2: 5.26077
• Sterimol/B3: 6.24189
• Sterimol/B4: 10.8033
• Sterimol/L: 19.4881

Surface and Volume Properties

• Accessible surface: 823.545
• Positive charged surface: 506.096
• Negative charged surface: 317.449
• Volume: 433.25
• Hydrophobic surface: 444.98
• Hydrophilic surface: 378.565

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