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PUBCHEM-ZINC04252815

 MMsINC code: MMs03107371
Type: Neutral
Formula: C19H20N4O2
SMILES:   o1c(nnc1NC(=O)c1ccc(N(CC)CC)cc1)-c1ccccc1
InChI:   InChI=1/C19H20N4O2/c1-3-23(4-2)16-12-10-14(11-13-16)17(24)20-19-22-21-18(25-19)15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -6.50547  SlogP: 3.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149795  Sterimol/B1: 2.1141  Sterimol/B2: 2.51312  Sterimol/B3: 4.28424
  Sterimol/B4: 6.69097  Sterimol/L: 20.0738 
 
 Surface and Volume Properties
  Accessible surface: 609.318  Positive charged surface: 362.783  Negative charged surface: 246.535  Volume: 330.25
  Hydrophobic surface: 435.639  Hydrophilic surface: 173.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.