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ASINEX-ZINC03200207

 MMsINC code: MMs00288018
Type: Neutral
Formula: C25H28N2O
SMILES:   O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)\C=C\c1ccccc1
InChI:   InChI=1/C25H28N2O/c1-3-5-15-22-20(11-4-2)25(21-14-9-10-16-23(21)26-22)27-24(28)18-17-19-12-7-6-8-13-19/h6-10,12-14,16-18H,3-5,11,15H2,1-2H3,(H,26,27,28)/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -7.18574  SlogP: 6.18174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684371  Sterimol/B1: 2.24094  Sterimol/B2: 2.37897  Sterimol/B3: 5.22401
  Sterimol/B4: 10.467  Sterimol/L: 18.2426 
 
 Surface and Volume Properties
  Accessible surface: 685.178  Positive charged surface: 417.14  Negative charged surface: 263.359  Volume: 393
  Hydrophobic surface: 601.505  Hydrophilic surface: 83.673
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.