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IBS-ZINC02393400

 MMsINC code: MMs01849397
Type: Neutral
Formula: C22H31N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3)CC
InChI:   InChI=1/C22H31N5O2/c1-3-5-6-9-14-27-20(23)18(22(28)24-13-10-15-29-4-2)19-21(27)26-17-12-8-7-11-16(17)25-19/h7-8,11-12H,3-6,9-10,13-15,23H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -5.47094  SlogP: 4.1698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083009  Sterimol/B1: 2.21967  Sterimol/B2: 2.50256  Sterimol/B3: 6.31327
  Sterimol/B4: 12.8402  Sterimol/L: 20.391 
 
 Surface and Volume Properties
  Accessible surface: 774.23  Positive charged surface: 565.431  Negative charged surface: 208.798  Volume: 408
  Hydrophobic surface: 594.478  Hydrophilic surface: 179.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.