ASINEX-ZINC04802866

MMsINC code: MMs00371681

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=84.3101 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: 0.150798
• Sterimol/B1: 3.53617
• Sterimol/B2: 4.37662
• Sterimol/B3: 5.60057
• Sterimol/B4: 7.37387
• Sterimol/L: 17.8409

Surface and Volume Properties

• Accessible surface: 678.209
• Positive charged surface: 451.622
• Negative charged surface: 226.587
• Volume: 389.875
• Hydrophobic surface: 533.366
• Hydrophilic surface: 144.843

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