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ENAMINE-ZINC01099171

 MMsINC code: MMs01238179
Type: Tautomer
Formula: C23H21N3O4
SMILES:   o1c-2c(\C(=C\Nc3nc(cc(n3)C)C)\C(=O)c3c-2cccc3)c(C(OCC)=O)c1C
InChI:   InChI=1/C23H21N3O4/c1-5-29-22(28)18-14(4)30-21-16-9-7-6-8-15(16)20(27)17(19(18)21)11-24-23-25-12(2)10-13(3)26-23/h6-11H,5H2,1-4H3,(H,24,25,26)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -6.83269  SlogP: 4.48786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0989299  Sterimol/B1: 2.75436  Sterimol/B2: 3.64613  Sterimol/B3: 5.83545
  Sterimol/B4: 7.98334  Sterimol/L: 16.8486 
 
 Surface and Volume Properties
  Accessible surface: 658.807  Positive charged surface: 391.339  Negative charged surface: 267.469  Volume: 377.25
  Hydrophobic surface: 551.022  Hydrophilic surface: 107.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01238178
ENAMINE-ZINC01099171