PUBCHEM-ZINC04212489

MMsINC code: MMs03101539

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₅
• SMILES: O=C1N2N(CCCC1NC(CCc1ccccc1)C(O)=O)CCCC2C(O)=O
• InChI: InChI=1/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=130.381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.452 g/mol
• logS: -2.32451
• SlogP: 1.11697
• Reactive groups: 0

Topological Properties

• Globularity: 0.142637
• Sterimol/B1: 3.47861
• Sterimol/B2: 4.39786
• Sterimol/B3: 4.93912
• Sterimol/B4: 7.32198
• Sterimol/L: 16.0023

Surface and Volume Properties

• Accessible surface: 637.56
• Positive charged surface: 433.959
• Negative charged surface: 203.602
• Volume: 365.625
• Hydrophobic surface: 459.713
• Hydrophilic surface: 177.847

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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