ANALYTICONDISCOVERY-ZINC08296831

MMsINC code: MMs00039577

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₅
• SMILES: O=C1Nc2c(cc(cc2)\C=C\c2ccccc2)C(=O)N2C1C(NC(=O)CCC(O)=O)CC2
• InChI: InChI=1/C24H23N3O5/c28-20(10-11-21(29)30)25-19-12-13-27-22(19)23(31)26-18-9-8-16(14-17(18)24(27)32)7-6-15-4-2-1-3-5-15/h1-9,14,19,22H,10-13H2,(H,25,28)(H,26,31)(H,29,30)/b7-6+/t19-,22-/m0/s1

Potential Energy
Epot(MMFF94)=109.913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.464 g/mol
• logS: -4.93299
• SlogP: 2.3732
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609274
• Sterimol/B1: 2.96754
• Sterimol/B2: 4.14701
• Sterimol/B3: 6.01993
• Sterimol/B4: 6.66898
• Sterimol/L: 22.8633

Surface and Volume Properties

• Accessible surface: 736.259
• Positive charged surface: 430.999
• Negative charged surface: 305.26
• Volume: 401.25
• Hydrophobic surface: 506.223
• Hydrophilic surface: 230.036

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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