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CHEMDIV-ZINC01445824

 MMsINC code: MMs00865839
Type: Tautomer
Formula: C28H25ClN8
SMILES:   Clc1cc(N2CCN(CC2)c2nc(nc(n2)-n2ccnc2)N(c2ccccc2)c2ccccc2)ccc
1
InChI:   InChI=1/C28H25ClN8/c29-22-8-7-13-25(20-22)34-16-18-35(19-17-34)26-31-27(36-15-14-30-21-36)33-28(32-26)37(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-15,20-21H,16-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.017 g/mol  logS: -8.68493  SlogP: 5.5071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580369  Sterimol/B1: 3.46063  Sterimol/B2: 4.26455  Sterimol/B3: 7.40116
  Sterimol/B4: 7.64515  Sterimol/L: 20.3673 
 
 Surface and Volume Properties
  Accessible surface: 798.41  Positive charged surface: 490.745  Negative charged surface: 307.665  Volume: 478.125
  Hydrophobic surface: 708.966  Hydrophilic surface: 89.444
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00865838
CHEMDIV-ZINC01445824