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CHEMDIV-ZINC04794047

 MMsINC code: MMs00957136
Type: Neutral
Formula: C24H21ClN4O3
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1cc3OCOc3cc1)c(n2)-c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C24H21ClN4O3/c25-17-3-8-22-27-23(16-1-5-19(6-2-16)28-9-11-30-12-10-28)24(29(22)14-17)26-18-4-7-20-21(13-18)32-15-31-20/h1-8,13-14,26H,9-12,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.91 g/mol  logS: -5.9473  SlogP: 5.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442631  Sterimol/B1: 3.13593  Sterimol/B2: 4.33523  Sterimol/B3: 4.45804
  Sterimol/B4: 10.0186  Sterimol/L: 17.8536 
 
 Surface and Volume Properties
  Accessible surface: 696.072  Positive charged surface: 436.956  Negative charged surface: 259.115  Volume: 404.125
  Hydrophobic surface: 585.276  Hydrophilic surface: 110.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.