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ENAMINE-ZINC03176349

 MMsINC code: MMs01295888
Type: Neutral
Formula: C27H24N2O2
SMILES:   O1CCOc2c1cc(N1C(=C)C(CC)=C(N=C1c1ccccc1)c1ccccc1)cc2
InChI:   InChI=1/C27H24N2O2/c1-3-23-19(2)29(22-14-15-24-25(18-22)31-17-16-30-24)27(21-12-8-5-9-13-21)28-26(23)20-10-6-4-7-11-20/h4-15,18H,2-3,16-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.501 g/mol  logS: -7.17531  SlogP: 6.0596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0867674  Sterimol/B1: 2.36387  Sterimol/B2: 3.53035  Sterimol/B3: 4.4343
  Sterimol/B4: 10.0259  Sterimol/L: 18.0141 
 
 Surface and Volume Properties
  Accessible surface: 680.611  Positive charged surface: 425.091  Negative charged surface: 255.52  Volume: 407.5
  Hydrophobic surface: 601.012  Hydrophilic surface: 79.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.