ASINEX-ZINC00725959

MMsINC code: MMs00154089

• Type: Neutral
• Formula: C₂₄H₂₃N₃O₃
• SMILES: O(CC)c1ccc2c(cccc2)c1\C=N\N/C(/O)=C\1/C(CNC/1=O)c1ccccc1
• InChI: InChI=1/C24H23N3O3/c1-2-30-21-13-12-17-10-6-7-11-18(17)20(21)15-26-27-24(29)22-19(14-25-23(22)28)16-8-4-3-5-9-16/h3-13,15,19,27,29H,2,14H2,1H3,(H,25,28)/b24-22-,26-15+/t19-/m1/s1

Potential Energy
Epot(MMFF94)=108.74 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.466 g/mol
• logS: -5.70931
• SlogP: 3.8452
• Reactive groups: 0

Topological Properties

• Globularity: 0.0994942
• Sterimol/B1: 2.45718
• Sterimol/B2: 4.26631
• Sterimol/B3: 4.34979
• Sterimol/B4: 10.2158
• Sterimol/L: 16.2037

Surface and Volume Properties

• Accessible surface: 660.135
• Positive charged surface: 427.168
• Negative charged surface: 222.651
• Volume: 388.625
• Hydrophobic surface: 533.516
• Hydrophilic surface: 126.619

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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