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IFLAB-ZINC04479220

 MMsINC code: MMs02052699
Type: Neutral
Formula: C21H20N4O
SMILES:   O=C1N(C=Nc2n(ncc12)-c1cccc(C)c1C)Cc1cc(ccc1)C
InChI:   InChI=1/C21H20N4O/c1-14-6-4-8-17(10-14)12-24-13-22-20-18(21(24)26)11-23-25(20)19-9-5-7-15(2)16(19)3/h4-11,13H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -5.32312  SlogP: 4.37976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512285  Sterimol/B1: 2.48312  Sterimol/B2: 3.42881  Sterimol/B3: 4.09779
  Sterimol/B4: 7.6739  Sterimol/L: 17.0231 
 
 Surface and Volume Properties
  Accessible surface: 606.338  Positive charged surface: 373.171  Negative charged surface: 233.167  Volume: 342
  Hydrophobic surface: 534.274  Hydrophilic surface: 72.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.