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PUBCHEM-ZINC04783719

 MMsINC code: MMs03171117
Type: Neutral
Formula: C19H22N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)CC(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H22N4O2/c1-13(2)11-17(24)23-19(20-12-16-5-4-10-25-16)21-18(22-23)15-8-6-14(3)7-9-15/h4-10,13H,11-12H2,1-3H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -6.58152  SlogP: 4.41132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373102  Sterimol/B1: 3.24662  Sterimol/B2: 3.59076  Sterimol/B3: 6.02265
  Sterimol/B4: 7.712  Sterimol/L: 16.4407 
 
 Surface and Volume Properties
  Accessible surface: 652.17  Positive charged surface: 399.076  Negative charged surface: 253.094  Volume: 338.125
  Hydrophobic surface: 533.37  Hydrophilic surface: 118.8
 
 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.