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ENAMINE-ZINC02031278

 MMsINC code: MMs01247655
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(C)c1ccc(cc1)C1N(NC/2=C1CCC\C\2=C/c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C28H28N2O2/c1-31-24-15-11-20(12-16-24)19-22-7-6-10-26-27(22)29-30(23-8-4-3-5-9-23)28(26)21-13-17-25(32-2)18-14-21/h3-5,8-9,11-19,28-29H,6-7,10H2,1-2H3/b22-19+/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.08231  SlogP: 6.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105765  Sterimol/B1: 4.28374  Sterimol/B2: 4.6234  Sterimol/B3: 5.05759
  Sterimol/B4: 7.17395  Sterimol/L: 19.176 
 
 Surface and Volume Properties
  Accessible surface: 731.636  Positive charged surface: 502.075  Negative charged surface: 229.561  Volume: 430
  Hydrophobic surface: 697.606  Hydrophilic surface: 34.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.