ASINEX-ZINC01438250

MMsINC code: MMs00254648

• Type: Neutral
• Formula: C₂₄H₂₀N₂O₄
• SMILES: Oc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C24H20N2O4/c1-15-4-6-18(7-5-15)22(28)20-21(17-8-10-19(27)11-9-17)26(24(30)23(20)29)14-16-3-2-12-25-13-16/h2-13,20-21,27H,14H2,1H3/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=88.1194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.434 g/mol
• logS: -4.38267
• SlogP: 3.60922
• Reactive groups: 0

Topological Properties

• Globularity: 0.14755
• Sterimol/B1: 4.1219
• Sterimol/B2: 5.05211
• Sterimol/B3: 5.20903
• Sterimol/B4: 8.41163
• Sterimol/L: 15.8305

Surface and Volume Properties

• Accessible surface: 659.361
• Positive charged surface: 380.802
• Negative charged surface: 278.559
• Volume: 378.25
• Hydrophobic surface: 495.706
• Hydrophilic surface: 163.655

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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