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NCID-ZINC01572052

 MMsINC code: MMs02231927
Type: Neutral
Formula: C30H21N3
SMILES:   n1ncc2c(cccc2)c1C1=NC(=CC1(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H21N3/c1-4-12-22(13-5-1)27-20-30(24-15-6-2-7-16-24,25-17-8-3-9-18-25)29(32-27)28-26-19-11-10-14-23(26)21-31-33-28/h1-21H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.519 g/mol  logS: -8.38454  SlogP: 6.4599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.382502  Sterimol/B1: 5.53208  Sterimol/B2: 6.34936  Sterimol/B3: 6.44176
  Sterimol/B4: 7.66815  Sterimol/L: 14.8526 
 
 Surface and Volume Properties
  Accessible surface: 689.403  Positive charged surface: 363.007  Negative charged surface: 316.967  Volume: 423.375
  Hydrophobic surface: 664.062  Hydrophilic surface: 25.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.