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COMGENEX-ZINC06689147

 MMsINC code: MMs01184237
Type: Neutral
Formula: C20H26FN3O
SMILES:   Fc1ccccc1Cn1ccnc1CN(CC1CC1)C(=O)CC(C)C
InChI:   InChI=1/C20H26FN3O/c1-15(2)11-20(25)24(12-16-7-8-16)14-19-22-9-10-23(19)13-17-5-3-4-6-18(17)21/h3-6,9-10,15-16H,7-8,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.446 g/mol  logS: -3.68623  SlogP: 4.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171454  Sterimol/B1: 2.82865  Sterimol/B2: 3.55813  Sterimol/B3: 6.45766
  Sterimol/B4: 7.12021  Sterimol/L: 16.156 
 
 Surface and Volume Properties
  Accessible surface: 619.964  Positive charged surface: 427.185  Negative charged surface: 192.779  Volume: 351
  Hydrophobic surface: 495.038  Hydrophilic surface: 124.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.