NIH-ZINC05235329

MMsINC code: MMs02536733

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₄
• SMILES: O(C)c1cc(ccc1)C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1ccncc1
• InChI: InChI=1/C22H25N3O4/c1-24(2)12-5-13-25-19(16-6-4-7-17(14-16)29-3)18(21(27)22(25)28)20(26)15-8-10-23-11-9-15/h4,6-11,14,19,27H,5,12-13H2,1-3H3/t19-/m1/s1

Potential Energy
Epot(MMFF94)=91.243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.459 g/mol
• logS: -2.7545
• SlogP: 2.7157
• Reactive groups: 1

Topological Properties

• Globularity: 0.131604
• Sterimol/B1: 3.87494
• Sterimol/B2: 4.69725
• Sterimol/B3: 4.94741
• Sterimol/B4: 8.34224
• Sterimol/L: 17.0588

Surface and Volume Properties

• Accessible surface: 655.512
• Positive charged surface: 504.297
• Negative charged surface: 151.214
• Volume: 382.5
• Hydrophobic surface: 517.53
• Hydrophilic surface: 137.982

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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