ANALYTICONDISCOVERY-ZINC08296903

MMsINC code: MMs00039619

• Type: Neutral
• Formula: C₂₂H₂₁N₃O₅
• SMILES: O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1C(NC(=O)CCC(O)=O)CC2
• InChI: InChI=1/C22H21N3O5/c26-18(8-9-19(27)28)23-17-10-11-25-20(17)21(29)24-16-7-6-14(12-15(16)22(25)30)13-4-2-1-3-5-13/h1-7,12,17,20H,8-11H2,(H,23,26)(H,24,29)(H,27,28)/t17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=104.784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.426 g/mol
• logS: -4.48519
• SlogP: 1.8698
• Reactive groups: 0

Topological Properties

• Globularity: 0.0789534
• Sterimol/B1: 2.68235
• Sterimol/B2: 3.68076
• Sterimol/B3: 6.31313
• Sterimol/B4: 6.35435
• Sterimol/L: 20.8321

Surface and Volume Properties

• Accessible surface: 675.959
• Positive charged surface: 392.033
• Negative charged surface: 272.854
• Volume: 371.875
• Hydrophobic surface: 446.614
• Hydrophilic surface: 229.345

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1