ASINEX-ZINC04905679

MMsINC code: MMs00401076

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₄
• SMILES: O(C)c1ccccc1NC(=O)C(NC(OCC(C)C)=O)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C23H27N3O4/c1-15(2)14-30-23(28)26-20(12-16-13-24-18-9-5-4-8-17(16)18)22(27)25-19-10-6-7-11-21(19)29-3/h4-11,13,15,20,24H,12,14H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=98.2649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.486 g/mol
• logS: -4.73676
• SlogP: 4.10847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0548496
• Sterimol/B1: 2.88354
• Sterimol/B2: 3.61952
• Sterimol/B3: 4.76234
• Sterimol/B4: 7.32666
• Sterimol/L: 17.7327

Surface and Volume Properties

• Accessible surface: 671.632
• Positive charged surface: 464.992
• Negative charged surface: 204.002
• Volume: 398.375
• Hydrophobic surface: 518.057
• Hydrophilic surface: 153.575

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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