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PUBCHEM-ZINC05494403

 MMsINC code: MMs03286028
Type: Neutral
Formula: C20H20N4O
SMILES:   O=C(N\N=C(/C)\c1cc2c(cc1)cccc2)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C20H20N4O/c1-13(15-11-10-14-6-2-3-7-16(14)12-15)21-24-20(25)19-17-8-4-5-9-18(17)22-23-19/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,22,23)(H,24,25)/b21-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.407 g/mol  logS: -5.39996  SlogP: 3.59564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335716  Sterimol/B1: 2.29757  Sterimol/B2: 3.17802  Sterimol/B3: 3.22802
  Sterimol/B4: 8.92251  Sterimol/L: 17.4496 
 
 Surface and Volume Properties
  Accessible surface: 598.748  Positive charged surface: 387.803  Negative charged surface: 200.651  Volume: 324.375
  Hydrophobic surface: 481.217  Hydrophilic surface: 117.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.