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COMGENEX-ZINC04158039

 MMsINC code: MMs01129865
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCCC(C)C)c1ccccc1OC
InChI:   InChI=1/C22H26ClN3O2/c1-15(2)10-11-24-22(27)12-18(17-6-4-5-7-20(17)28-3)19-13-25-21-9-8-16(23)14-26(19)21/h4-9,13-15,18H,10-12H2,1-3H3,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -4.94125  SlogP: 4.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136846  Sterimol/B1: 4.0648  Sterimol/B2: 4.59766  Sterimol/B3: 5.29272
  Sterimol/B4: 8.47581  Sterimol/L: 17.4226 
 
 Surface and Volume Properties
  Accessible surface: 699.112  Positive charged surface: 448.651  Negative charged surface: 250.461  Volume: 390.125
  Hydrophobic surface: 606.015  Hydrophilic surface: 93.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.