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ENAMINE-ZINC03235490

 MMsINC code: MMs01321547
Type: Neutral
Formula: C29H24N2O
SMILES:   O=C(NCCCc1ccccc1)c1cc(nc2c1cccc2)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C29H24N2O/c32-29(30-19-9-12-21-10-2-1-3-11-21)26-20-28(31-27-18-7-6-16-25(26)27)24-17-8-14-22-13-4-5-15-23(22)24/h1-8,10-11,13-18,20H,9,12,19H2,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.524 g/mol  logS: -8.42375  SlogP: 6.41757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061953  Sterimol/B1: 3.68731  Sterimol/B2: 4.32853  Sterimol/B3: 4.47161
  Sterimol/B4: 9.79295  Sterimol/L: 18.0064 
 
 Surface and Volume Properties
  Accessible surface: 735.582  Positive charged surface: 412.473  Negative charged surface: 304.691  Volume: 424.25
  Hydrophobic surface: 686.873  Hydrophilic surface: 48.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.