IBS-ZINC02129109

MMsINC code: MMs01792218

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₅
• SMILES: O=C1N(C(C(C)C)C(=O)NCCCCCC(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C19H25N3O5/c1-12(2)16(17(25)20-11-7-3-4-10-15(23)24)22-18(26)13-8-5-6-9-14(13)21-19(22)27/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3,(H,20,25)(H,21,27)(H,23,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=36.4582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.425 g/mol
• logS: -3.2183
• SlogP: 2.4601
• Reactive groups: 0

Topological Properties

• Globularity: 0.054638
• Sterimol/B1: 2.38036
• Sterimol/B2: 3.33774
• Sterimol/B3: 5.0975
• Sterimol/B4: 7.3709
• Sterimol/L: 20.9042

Surface and Volume Properties

• Accessible surface: 650.143
• Positive charged surface: 419.911
• Negative charged surface: 230.232
• Volume: 354.5
• Hydrophobic surface: 417.339
• Hydrophilic surface: 232.804

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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