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IBS-ZINC02220866

 MMsINC code: MMs01807087
Type: Neutral
Formula: C22H23N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3)C
InChI:   InChI=1/C22H23N5O2/c1-14-7-5-8-15(13-14)27-20(23)18(22(28)24-11-6-12-29-2)19-21(27)26-17-10-4-3-9-16(17)25-19/h3-5,7-10,13H,6,11-12,23H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -5.36687  SlogP: 3.23062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593376  Sterimol/B1: 2.32701  Sterimol/B2: 2.95049  Sterimol/B3: 5.70963
  Sterimol/B4: 11.951  Sterimol/L: 18.4234 
 
 Surface and Volume Properties
  Accessible surface: 716.571  Positive charged surface: 481.45  Negative charged surface: 235.121  Volume: 380.25
  Hydrophobic surface: 580.352  Hydrophilic surface: 136.219
 
 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.