PUBCHEM-ZINC05985960

MMsINC code: MMs03478055

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: O=C1C(C(=O)c2ccncc2)C(N(CCN(C)C)C1=O)c1ccc(cc1)C(OC)=O
• InChI: InChI=1/C22H23N3O5/c1-24(2)12-13-25-18(14-4-6-16(7-5-14)22(29)30-3)17(20(27)21(25)28)19(26)15-8-10-23-11-9-15/h4-11,17-18H,12-13H2,1-3H3/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=93.1198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.442 g/mol
• logS: -2.78242
• SlogP: 1.4768
• Reactive groups: 0

Topological Properties

• Globularity: 0.146802
• Sterimol/B1: 3.18903
• Sterimol/B2: 4.06887
• Sterimol/B3: 5.62281
• Sterimol/B4: 11.2241
• Sterimol/L: 15.9663

Surface and Volume Properties

• Accessible surface: 684.015
• Positive charged surface: 488.769
• Negative charged surface: 195.246
• Volume: 386
• Hydrophobic surface: 529.683
• Hydrophilic surface: 154.332

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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