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CHEMBRIDGE-ZINC02370756

 MMsINC code: MMs00708436
Type: Neutral
Formula: C32H26N4
SMILES:   n1ccc(cc1)Cc1ccc(\N=C\c2ccc(cc2)\C=N\c2ccc(cc2)Cc2ccncc2)cc1
InChI:   InChI=1/C32H26N4/c1-2-30(24-36-32-11-7-26(8-12-32)22-28-15-19-34-20-16-28)4-3-29(1)23-35-31-9-5-25(6-10-31)21-27-13-17-33-18-14-27/h1-20,23-24H,21-22H2/b35-23+,36-24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.588 g/mol  logS: -6.95084  SlogP: 7.15934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260706  Sterimol/B1: 2.87864  Sterimol/B2: 4.87568  Sterimol/B3: 5.61167
  Sterimol/B4: 6.13455  Sterimol/L: 25.4869 
 
 Surface and Volume Properties
  Accessible surface: 848.639  Positive charged surface: 570.01  Negative charged surface: 278.628  Volume: 483.125
  Hydrophobic surface: 782.915  Hydrophilic surface: 65.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.