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COMGENEX-ZINC06771222

 MMsINC code: MMs01204196
Type: Neutral
Formula: C20H27N3O3
SMILES:   O1CCN(CC1)C(=O)c1c(n(nc1CC(C)C)-c1ccc(OC)cc1)C
InChI:   InChI=1/C20H27N3O3/c1-14(2)13-18-19(20(24)22-9-11-26-12-10-22)15(3)23(21-18)16-5-7-17(25-4)8-6-16/h5-8,14H,9-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.77978  SlogP: 2.86019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744418  Sterimol/B1: 2.4773  Sterimol/B2: 2.51783  Sterimol/B3: 5.7836
  Sterimol/B4: 8.25343  Sterimol/L: 17.7671 
 
 Surface and Volume Properties
  Accessible surface: 624.165  Positive charged surface: 449.847  Negative charged surface: 174.318  Volume: 356.875
  Hydrophobic surface: 527.448  Hydrophilic surface: 96.717
 
 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.