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ENAMINE-ZINC04929425

 MMsINC code: MMs01565713
Type: Neutral
Formula: C26H17N5O
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/Nc1nnc(c2c1cccc2)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C26H17N5O/c32-26-24(21-13-5-6-15-22(21)27-26)29-31-25-20-12-4-3-11-19(20)23(28-30-25)18-14-7-9-16-8-1-2-10-17(16)18/h1-15H,(H,30,31)(H,27,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.456 g/mol  logS: -8.85352  SlogP: 5.2183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287606  Sterimol/B1: 2.26763  Sterimol/B2: 3.14831  Sterimol/B3: 4.6027
  Sterimol/B4: 8.63238  Sterimol/L: 18.8781 
 
 Surface and Volume Properties
  Accessible surface: 671.156  Positive charged surface: 323.865  Negative charged surface: 324.07  Volume: 387.5
  Hydrophobic surface: 520.751  Hydrophilic surface: 150.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.