PUBCHEM-ZINC05979259

MMsINC code: MMs03474628

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₄
• SMILES: Oc1cc(ccc1)C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1
• InChI: InChI=1/C22H25N3O4/c1-3-24(4-2)12-13-25-19(16-6-5-7-17(26)14-16)18(21(28)22(25)29)20(27)15-8-10-23-11-9-15/h5-11,14,18-19,26H,3-4,12-13H2,1-2H3/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=80.2137 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.459 g/mol
• logS: -2.69316
• SlogP: 2.176
• Reactive groups: 0

Topological Properties

• Globularity: 0.169283
• Sterimol/B1: 2.22662
• Sterimol/B2: 3.46158
• Sterimol/B3: 7.33034
• Sterimol/B4: 8.31797
• Sterimol/L: 16.8239

Surface and Volume Properties

• Accessible surface: 677.248
• Positive charged surface: 441.637
• Negative charged surface: 235.611
• Volume: 381.625
• Hydrophobic surface: 469.139
• Hydrophilic surface: 208.109

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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