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ASINEX-ZINC04905680

 MMsINC code: MMs00401077
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9874 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: 0.080588  Sterimol/B1: 2.27553  Sterimol/B2: 2.92696  Sterimol/B3: 5.28242
  Sterimol/B4: 11.1338  Sterimol/L: 17.7215 
 
 Surface and Volume Properties
  Accessible surface: 713.36  Positive charged surface: 485.294  Negative charged surface: 224.995  Volume: 402.125
  Hydrophobic surface: 568.378  Hydrophilic surface: 144.982
 
 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
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Ions/Tautomers related molecules: no related molecules available.