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COMGENEX-ZINC00152867

 MMsINC code: MMs01120532
Type: Neutral
Formula: C16H19N3O3
SMILES:   O1CCN(CC1)C(=O)c1cnn(c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C16H19N3O3/c1-12-15(16(20)18-7-9-22-10-8-18)11-17-19(12)13-3-5-14(21-2)6-4-13/h3-6,11H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.23418  SlogP: 1.66172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475171  Sterimol/B1: 2.36971  Sterimol/B2: 2.72823  Sterimol/B3: 4.35822
  Sterimol/B4: 6.37873  Sterimol/L: 17.7368 
 
 Surface and Volume Properties
  Accessible surface: 538.639  Positive charged surface: 395.675  Negative charged surface: 142.964  Volume: 288.125
  Hydrophobic surface: 465.846  Hydrophilic surface: 72.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.