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ENAMINE-ZINC03309812

 MMsINC code: MMs01363172
Type: Neutral
Formula: C28H28N2O2
SMILES:   O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C28H28N2O2/c1-5-19(3)21-11-13-22(14-12-21)29-17-25-23-8-6-7-9-24(23)27(31)30(28(25)32)26-15-10-18(2)16-20(26)4/h6-17,19,29H,5H2,1-4H3/b25-17-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -8.28552  SlogP: 6.45694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488687  Sterimol/B1: 2.97368  Sterimol/B2: 5.36116  Sterimol/B3: 5.4923
  Sterimol/B4: 8.70323  Sterimol/L: 19.6046 
 
 Surface and Volume Properties
  Accessible surface: 741.266  Positive charged surface: 426.549  Negative charged surface: 314.716  Volume: 429.5
  Hydrophobic surface: 655.151  Hydrophilic surface: 86.115
 
 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: 1
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Ions/Tautomers related molecules


MMs01363173
ENAMINE-ZINC03309812