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ENAMINE-ZINC02306573

 MMsINC code: MMs01249680
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCCCCCC)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3
InChI:   InChI=1/C24H27N5O/c1-2-3-4-10-15-26-24(30)20-21-23(28-19-14-9-8-13-18(19)27-21)29(22(20)25)16-17-11-6-5-7-12-17/h5-9,11-14H,2-4,10,15-16,25H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -6.56722  SlogP: 4.7915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997875  Sterimol/B1: 3.05594  Sterimol/B2: 6.31596  Sterimol/B3: 6.57723
  Sterimol/B4: 7.80296  Sterimol/L: 18.5246 
 
 Surface and Volume Properties
  Accessible surface: 732.762  Positive charged surface: 483.131  Negative charged surface: 249.631  Volume: 403.375
  Hydrophobic surface: 582.529  Hydrophilic surface: 150.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.