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ENAMINE-ZINC03238855

 MMsINC code: MMs01323544
Type: Neutral
Formula: C27H30N2O6
SMILES:   O(C)c1c(OC)c(OC)ccc1C(OCC(=O)Nc1ccc(N(C(C)C)c2ccccc2)cc1)=O
InChI:   InChI=1/C27H30N2O6/c1-18(2)29(20-9-7-6-8-10-20)21-13-11-19(12-14-21)28-24(30)17-35-27(31)22-15-16-23(32-3)26(34-5)25(22)33-4/h6-16,18H,17H2,1-5H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.545 g/mol  logS: -6.31987  SlogP: 5.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356931  Sterimol/B1: 2.09775  Sterimol/B2: 4.14046  Sterimol/B3: 5.89634
  Sterimol/B4: 7.4853  Sterimol/L: 22.0663 
 
 Surface and Volume Properties
  Accessible surface: 816.94  Positive charged surface: 590.308  Negative charged surface: 226.632  Volume: 463.5
  Hydrophobic surface: 690.043  Hydrophilic surface: 126.897
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.