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PUBCHEM-ZINC05688561

 MMsINC code: MMs03349006
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(C)c1ncc(NC(=O)c2c(n(nc2C)Cc2ccccc2)C)cc1
InChI:   InChI=1/C19H20N4O2/c1-13-18(19(24)21-16-9-10-17(25-3)20-11-16)14(2)23(22-13)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.1831  SlogP: 3.47054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056607  Sterimol/B1: 2.11679  Sterimol/B2: 2.76236  Sterimol/B3: 4.65707
  Sterimol/B4: 7.61599  Sterimol/L: 19.1102 
 
 Surface and Volume Properties
  Accessible surface: 617.126  Positive charged surface: 415.58  Negative charged surface: 201.545  Volume: 330.375
  Hydrophobic surface: 532.319  Hydrophilic surface: 84.807
 
 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.