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ENAMINE-ZINC04500319

 MMsINC code: MMs01542728
Type: Neutral
Formula: C20H22N6O2
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)Cn2nc(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C20H22N6O2/c1-28-18-9-7-17(8-10-18)24-11-13-25(14-12-24)19(27)15-26-22-20(21-23-26)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.436 g/mol  logS: -3.90268  SlogP: 1.9639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424605  Sterimol/B1: 2.56454  Sterimol/B2: 3.61486  Sterimol/B3: 4.04634
  Sterimol/B4: 7.4671  Sterimol/L: 21.2346 
 
 Surface and Volume Properties
  Accessible surface: 667.356  Positive charged surface: 433.363  Negative charged surface: 233.993  Volume: 361.625
  Hydrophobic surface: 551.61  Hydrophilic surface: 115.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.