ANALYTICONDISCOVERY-ZINC08296853

MMsINC code: MMs00039586

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₆
• SMILES: Oc1ccc(cc1)\C=C\c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(O)=O)C2=O)cc1
• InChI: InChI=1/C24H23N3O6/c28-16-6-3-14(4-7-16)1-2-15-5-8-18-17(13-15)24(33)27-12-11-19(22(27)23(32)26-18)25-20(29)9-10-21(30)31/h1-8,13,19,22,28H,9-12H2,(H,25,29)(H,26,32)(H,30,31)/b2-1+/t19-,22-/m0/s1

Potential Energy
Epot(MMFF94)=112.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.463 g/mol
• logS: -4.57104
• SlogP: 2.0788
• Reactive groups: 0

Topological Properties

• Globularity: 0.0581334
• Sterimol/B1: 3.80071
• Sterimol/B2: 4.17394
• Sterimol/B3: 4.74685
• Sterimol/B4: 7.06239
• Sterimol/L: 23.6235

Surface and Volume Properties

• Accessible surface: 741.587
• Positive charged surface: 447.666
• Negative charged surface: 293.921
• Volume: 405.875
• Hydrophobic surface: 461.209
• Hydrophilic surface: 280.378

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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