ASINEX-ZINC04802846

MMsINC code: MMs00371670

• Type: Neutral
• Formula: C₂₄H₂₅N₃O₃
• SMILES: Oc1ccc(cc1)C1C2=C(N=C(C)C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C
• InChI: InChI=1/C24H25N3O3/c1-13-4-9-20(25-12-13)27-24(30)21-15(3)26-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(28)8-6-16/h4-9,12,14,21-22,28H,10-11H2,1-3H3,(H,25,27,30)/t14-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=84.2747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.482 g/mol
• logS: -4.02332
• SlogP: 4.16172
• Reactive groups: 1

Topological Properties

• Globularity: 0.148068
• Sterimol/B1: 3.61134
• Sterimol/B2: 5.47346
• Sterimol/B3: 5.54849
• Sterimol/B4: 6.58225
• Sterimol/L: 17.6259

Surface and Volume Properties

• Accessible surface: 673.951
• Positive charged surface: 449.65
• Negative charged surface: 224.301
• Volume: 389
• Hydrophobic surface: 529.362
• Hydrophilic surface: 144.589

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1