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CHEMDIV-ZINC06802870

 MMsINC code: MMs01029976
Type: Neutral
Formula: C22H22N4O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N2CCCCC2c2cccnc2)-c2c1cccc2
InChI:   InChI=1/C22H22N4O2/c27-21(25-11-4-3-8-19(25)16-6-5-10-23-12-16)14-26-22-17(13-24-26)15-28-20-9-2-1-7-18(20)22/h1-2,5-7,9-10,12-13,19H,3-4,8,11,14-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -3.61338  SlogP: 4.2196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281414  Sterimol/B1: 2.77073  Sterimol/B2: 3.28097  Sterimol/B3: 7.96213
  Sterimol/B4: 8.06075  Sterimol/L: 14.4519 
 
 Surface and Volume Properties
  Accessible surface: 610.623  Positive charged surface: 445.573  Negative charged surface: 165.05  Volume: 356.125
  Hydrophobic surface: 548.704  Hydrophilic surface: 61.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.