ASINEX-ZINC01343660

MMsINC code: MMs00241037

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₄
• SMILES: O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(cc2)C(=O)C)ccc1
• InChI: InChI=1/C22H23N3O4/c1-14(26)16-8-10-18(11-9-16)23-21(28)20-7-4-12-25(20)22(29)24-19-6-3-5-17(13-19)15(2)27/h3,5-6,8-11,13,20H,4,7,12H2,1-2H3,(H,23,28)(H,24,29)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=106.547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.443 g/mol
• logS: -4.49555
• SlogP: 3.7268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0561817
• Sterimol/B1: 3.87735
• Sterimol/B2: 4.01089
• Sterimol/B3: 4.04731
• Sterimol/B4: 10.0517
• Sterimol/L: 18.0468

Surface and Volume Properties

• Accessible surface: 689.089
• Positive charged surface: 420.109
• Negative charged surface: 268.979
• Volume: 375
• Hydrophobic surface: 545.59
• Hydrophilic surface: 143.499

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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