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CHEMDIV-ZINC04041065

 MMsINC code: MMs00924052
Type: Neutral
Formula: C19H22N4O
SMILES:   OCCCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)CCC
InChI:   InChI=1/C19H22N4O/c1-2-7-14-12-18(21-10-5-6-11-24)23-17-9-4-3-8-16(17)22-19(23)15(14)13-20/h3-4,8-9,12,21,24H,2,5-7,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.5017  SlogP: 3.28768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354219  Sterimol/B1: 2.15138  Sterimol/B2: 2.46254  Sterimol/B3: 3.26657
  Sterimol/B4: 12.3581  Sterimol/L: 16.179 
 
 Surface and Volume Properties
  Accessible surface: 614.665  Positive charged surface: 402.832  Negative charged surface: 211.833  Volume: 324.5
  Hydrophobic surface: 444.111  Hydrophilic surface: 170.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.