PUBCHEM-ZINC06187984

MMsINC code: MMs03589211

• Type: Neutral
• Formula: C₂₄H₂₅N₃O₄
• SMILES: OC1=C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1c2cc(ccc2[nH]c1)C
• InChI: InChI=1/C24H25N3O4/c1-15-7-8-19-17(13-15)18(14-26-19)21-20(22(29)16-5-3-2-4-6-16)23(30)24(31)27(21)11-9-25-10-12-28/h2-8,13-14,21,25-26,28,30H,9-12H2,1H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=88.9787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.481 g/mol
• logS: -4.19082
• SlogP: 2.73202
• Reactive groups: 1

Topological Properties

• Globularity: 0.282395
• Sterimol/B1: 2.53138
• Sterimol/B2: 4.15997
• Sterimol/B3: 7.27742
• Sterimol/B4: 7.33281
• Sterimol/L: 15.7529

Surface and Volume Properties

• Accessible surface: 692.134
• Positive charged surface: 446.307
• Negative charged surface: 243.009
• Volume: 404.875
• Hydrophobic surface: 477.316
• Hydrophilic surface: 214.818

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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