PUBCHEM-ZINC06907957

MMsINC code: MMs03898092

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₅
• SMILES: O=C1N(C(C(CC)C)C(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C19H23N3O5/c1-3-11(2)15(17(24)21-10-6-9-14(21)18(25)26)22-16(23)12-7-4-5-8-13(12)20-19(22)27/h4-5,7-8,11,14-15H,3,6,9-10H2,1-2H3,(H,20,27)(H,25,26)/t11-,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=92.4468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.409 g/mol
• logS: -3.69268
• SlogP: 2.1646
• Reactive groups: 0

Topological Properties

• Globularity: 0.177843
• Sterimol/B1: 3.189
• Sterimol/B2: 3.58394
• Sterimol/B3: 5.03031
• Sterimol/B4: 7.985
• Sterimol/L: 14.9403

Surface and Volume Properties

• Accessible surface: 569.187
• Positive charged surface: 367.431
• Negative charged surface: 201.756
• Volume: 342.625
• Hydrophobic surface: 391.341
• Hydrophilic surface: 177.846

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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