PUBCHEM-ZINC05979248

MMsINC code: MMs03474598

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₄
• SMILES: OC1=C(C(=O)c2ccncc2)C(N(CCN(CC)CC)C1=O)c1cc(O)ccc1
• 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/h5-11,14,19,26,28H,3-4,12-13H2,1-2H3/t19-/m1/s1

Potential Energy
Epot(MMFF94)=86.3497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.459 g/mol
• logS: -2.79482
• SlogP: 2.8028
• Reactive groups: 1

Topological Properties

• Globularity: 0.185488
• Sterimol/B1: 2.4995
• Sterimol/B2: 5.40711
• Sterimol/B3: 6.30739
• Sterimol/B4: 7.2567
• Sterimol/L: 16.2912

Surface and Volume Properties

• Accessible surface: 656.059
• Positive charged surface: 448.831
• Negative charged surface: 207.229
• Volume: 384.375
• Hydrophobic surface: 438.925
• Hydrophilic surface: 217.134

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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