IBS-ZINC05049231

MMsINC code: MMs01918004

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₄
• SMILES: O(C)c1cc(ccc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1ncccc1
• InChI: InChI=1/C22H25N3O4/c1-24(2)12-7-13-25-19(17-10-4-5-11-23-17)18(21(27)22(25)28)20(26)15-8-6-9-16(14-15)29-3/h4-6,8-11,14,19,27H,7,12-13H2,1-3H3/t19-/m1/s1

Potential Energy
Epot(MMFF94)=95.9265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.459 g/mol
• logS: -2.90742
• SlogP: 2.7157
• Reactive groups: 1

Topological Properties

• Globularity: 0.0934369
• Sterimol/B1: 3.16684
• Sterimol/B2: 4.77905
• Sterimol/B3: 5.33128
• Sterimol/B4: 6.12297
• Sterimol/L: 19.5164

Surface and Volume Properties

• Accessible surface: 671.02
• Positive charged surface: 490.815
• Negative charged surface: 180.204
• Volume: 385.375
• Hydrophobic surface: 548.452
• Hydrophilic surface: 122.568

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