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ENAMINE-ZINC03253774

 MMsINC code: MMs01332284
Type: Neutral
Formula: C32H30N2O5
SMILES:   O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(OCC(=O)\C=C/1\N(c2c(ccc
c2)C\1(C)C)C)=O
InChI:   InChI=1/C32H30N2O5/c1-32(2)24-11-7-9-13-27(24)34(3)30(32)17-21(35)19-39-31(36)23-18-26(33-25-12-8-6-10-22(23)25)20-14-15-28(37-4)29(16-20)38-5/h6-18H,19H2,1-5H3/b30-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.601 g/mol  logS: -8.06297  SlogP: 5.9564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0141562  Sterimol/B1: 2.3511  Sterimol/B2: 4.81825  Sterimol/B3: 7.31543
  Sterimol/B4: 9.06049  Sterimol/L: 21.5685 
 
 Surface and Volume Properties
  Accessible surface: 864.151  Positive charged surface: 582.365  Negative charged surface: 270.683  Volume: 503.5
  Hydrophobic surface: 756.154  Hydrophilic surface: 107.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.