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ENAMINE-ZINC03264385

 MMsINC code: MMs01338703
Type: Neutral
Formula: C21H19N3O6
SMILES:   o1c2c(cc1-c1nc3N(CCOC)C(=O)NC(=O)c3c(c1)C(OCC)=O)cccc2
InChI:   InChI=1/C21H19N3O6/c1-3-29-20(26)13-11-14(16-10-12-6-4-5-7-15(12)30-16)22-18-17(13)19(25)23-21(27)24(18)8-9-28-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.398 g/mol  logS: -5.54592  SlogP: 2.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102571  Sterimol/B1: 2.40173  Sterimol/B2: 2.89369  Sterimol/B3: 4.836
  Sterimol/B4: 12.8968  Sterimol/L: 15.4134 
 
 Surface and Volume Properties
  Accessible surface: 680.643  Positive charged surface: 466.625  Negative charged surface: 208.445  Volume: 363.625
  Hydrophobic surface: 506.992  Hydrophilic surface: 173.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.