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ENAMINE-ZINC03545654

 MMsINC code: MMs01500676
Type: Neutral
Formula: C19H20N4O3
SMILES:   O(C(=O)c1n(ccc1)C)CC(=O)Nc1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C19H20N4O3/c1-13-18(14(2)23(21-13)15-8-5-4-6-9-15)20-17(24)12-26-19(25)16-10-7-11-22(16)3/h4-11H,12H2,1-3H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.03388  SlogP: 2.98234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051984  Sterimol/B1: 2.33906  Sterimol/B2: 2.47984  Sterimol/B3: 5.50839
  Sterimol/B4: 5.76126  Sterimol/L: 20.1866 
 
 Surface and Volume Properties
  Accessible surface: 635.388  Positive charged surface: 387.596  Negative charged surface: 247.792  Volume: 338.5
  Hydrophobic surface: 520.003  Hydrophilic surface: 115.385
 
 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.