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KEYORGANICS-ZINC00044836

 MMsINC code: MMs02092365
Type: Neutral
Formula: C19H22N4
SMILES:   n1nn(c2c1cccc2)CNc1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C19H22N4/c1-2-6-15(7-3-1)16-10-12-17(13-11-16)20-14-23-19-9-5-4-8-18(19)21-22-23/h4-5,8-13,15,20H,1-3,6-7,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -5.29495  SlogP: 4.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468261  Sterimol/B1: 3.24945  Sterimol/B2: 3.45248  Sterimol/B3: 3.99943
  Sterimol/B4: 5.5106  Sterimol/L: 18.6177 
 
 Surface and Volume Properties
  Accessible surface: 577.201  Positive charged surface: 360.798  Negative charged surface: 216.403  Volume: 313.375
  Hydrophobic surface: 494.662  Hydrophilic surface: 82.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.