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ENAMINE-ZINC03222478

 MMsINC code: MMs01314241
Type: Neutral
Formula: C31H32N4O6
SMILES:   O1CCOc2c1cc(cc2)-c1nn(cc1\C=N\NC(=O)c1cc(OCC)c(OCC)c(OCC)c1)
-c1ccccc1
InChI:   InChI=1/C31H32N4O6/c1-4-37-27-17-22(18-28(38-5-2)30(27)39-6-3)31(36)33-32-19-23-20-35(24-10-8-7-9-11-24)34-29(23)21-12-13-25-26(16-21)41-15-14-40-25/h7-13,16-20H,4-6,14-15H2,1-3H3,(H,33,36)/b32-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.619 g/mol  logS: -7.46961  SlogP: 5.2705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192585  Sterimol/B1: 3.26984  Sterimol/B2: 3.59944  Sterimol/B3: 4.72397
  Sterimol/B4: 11.5703  Sterimol/L: 22.6939 
 
 Surface and Volume Properties
  Accessible surface: 937.896  Positive charged surface: 643.142  Negative charged surface: 294.753  Volume: 528.5
  Hydrophobic surface: 754.352  Hydrophilic surface: 183.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.