IBS-ZINC02160990

MMsINC code: MMs01797654

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₅
• SMILES: O=C1N(C(CC(C)C)C(=O)NC(C(C)C)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C19H25N3O5/c1-10(2)9-14(16(23)21-15(11(3)4)18(25)26)22-17(24)12-7-5-6-8-13(12)20-19(22)27/h5-8,10-11,14-15H,9H2,1-4H3,(H,20,27)(H,21,23)(H,25,26)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=71.1907 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.425 g/mol
• logS: -4.29049
• SlogP: 2.3144
• Reactive groups: 0

Topological Properties

• Globularity: 0.128577
• Sterimol/B1: 2.10361
• Sterimol/B2: 3.44287
• Sterimol/B3: 4.56955
• Sterimol/B4: 8.85672
• Sterimol/L: 15.8843

Surface and Volume Properties

• Accessible surface: 616.275
• Positive charged surface: 387.754
• Negative charged surface: 228.521
• Volume: 351.25
• Hydrophobic surface: 379.991
• Hydrophilic surface: 236.284

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