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PUBCHEM-ZINC05491165

 MMsINC code: MMs03285555
Type: Neutral
Formula: C26H21N3
SMILES:   n1nn(c2c1cccc2)C(Cc1ccccc1-c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H21N3/c1-3-11-20(12-4-1)23-16-8-7-15-22(23)19-26(21-13-5-2-6-14-21)29-25-18-10-9-17-24(25)27-28-29/h1-18,26H,19H2/t26-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.475 g/mol  logS: -7.07432  SlogP: 6.02587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208129  Sterimol/B1: 2.097  Sterimol/B2: 3.96491  Sterimol/B3: 4.3218
  Sterimol/B4: 9.4022  Sterimol/L: 14.3296 
 
 Surface and Volume Properties
  Accessible surface: 612.129  Positive charged surface: 331.281  Negative charged surface: 278.912  Volume: 383.625
  Hydrophobic surface: 565.213  Hydrophilic surface: 46.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.