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COMGENEX-ZINC06696880

 MMsINC code: MMs01188771
Type: Neutral
Formula: C17H22ClN3O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(C(C)C)C(=O)COC
InChI:   InChI=1/C17H22ClN3O2/c1-13(2)21(17(22)12-23-3)11-16-19-8-9-20(16)10-14-6-4-5-7-15(14)18/h4-9,13H,10-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.835 g/mol  logS: -3.05432  SlogP: 3.501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107606  Sterimol/B1: 2.36896  Sterimol/B2: 3.65722  Sterimol/B3: 4.38695
  Sterimol/B4: 8.03368  Sterimol/L: 16.2435 
 
 Surface and Volume Properties
  Accessible surface: 557.997  Positive charged surface: 363.482  Negative charged surface: 194.515  Volume: 324.625
  Hydrophobic surface: 456.595  Hydrophilic surface: 101.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.