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CHEMDIV-ZINC00426539

 MMsINC code: MMs00851630
Type: Neutral
Formula: C19H20N4O2
SMILES:   o1nc(c2CCCCc12)C(=O)Nc1nn(cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C19H20N4O2/c1-13-6-8-14(9-7-13)12-23-11-10-17(21-23)20-19(24)18-15-4-2-3-5-16(15)25-22-18/h6-11H,2-5,12H2,1H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.12608  SlogP: 3.62526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458865  Sterimol/B1: 2.36666  Sterimol/B2: 2.90296  Sterimol/B3: 4.68143
  Sterimol/B4: 7.67051  Sterimol/L: 18.855 
 
 Surface and Volume Properties
  Accessible surface: 616.471  Positive charged surface: 401.52  Negative charged surface: 214.952  Volume: 325.25
  Hydrophobic surface: 494.126  Hydrophilic surface: 122.345
 
 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.