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CHEMBRIDGE-ZINC02895958

 MMsINC code: MMs00737762
Type: Neutral
Formula: C34H22N4
SMILES:   n1c2c(ncc1-c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1nc3c(nc1)cccc3
)cccc2
InChI:   InChI=1/C34H22N4/c1-3-7-31-29(5-1)35-21-33(37-31)27-17-13-25(14-18-27)23-9-11-24(12-10-23)26-15-19-28(20-16-26)34-22-36-30-6-2-4-8-32(30)38-34/h1-22H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.578 g/mol  logS: -9.6264  SlogP: 8.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.60905e-07  Sterimol/B1: 2.09993  Sterimol/B2: 2.10515  Sterimol/B3: 3.67745
  Sterimol/B4: 4.74025  Sterimol/L: 28.9093 
 
 Surface and Volume Properties
  Accessible surface: 814.727  Positive charged surface: 402.925  Negative charged surface: 378.588  Volume: 479.5
  Hydrophobic surface: 732.914  Hydrophilic surface: 81.813
 
 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.