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ENAMINE-ZINC06859672

 MMsINC code: MMs01707137
Type: Neutral
Formula: C20H20N4O
SMILES:   O=C(NNc1ncnc2c1cccc2)\C=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H20N4O/c1-14(2)16-10-7-15(8-11-16)9-12-19(25)23-24-20-17-5-3-4-6-18(17)21-13-22-20/h3-14H,1-2H3,(H,23,25)(H,21,22,24)/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.407 g/mol  logS: -6.12314  SlogP: 3.9097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130093  Sterimol/B1: 2.37436  Sterimol/B2: 4.35319  Sterimol/B3: 4.87359
  Sterimol/B4: 5.51891  Sterimol/L: 20.6325 
 
 Surface and Volume Properties
  Accessible surface: 622.154  Positive charged surface: 366.363  Negative charged surface: 250.255  Volume: 333.25
  Hydrophobic surface: 447.457  Hydrophilic surface: 174.697
 
 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.