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COMGENEX-ZINC06689075

 MMsINC code: MMs01184158
Type: Neutral
Formula: C22H24FN3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)c1ccc(cc1)C)C(C)C
InChI:   InChI=1/C22H24FN3O/c1-16(2)26(22(27)19-9-7-17(3)8-10-19)15-21-24-11-12-25(21)14-18-5-4-6-20(23)13-18/h4-13,16H,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.452 g/mol  logS: -4.71419  SlogP: 4.96252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231921  Sterimol/B1: 3.21649  Sterimol/B2: 4.5934  Sterimol/B3: 5.36465
  Sterimol/B4: 8.91297  Sterimol/L: 13.6282 
 
 Surface and Volume Properties
  Accessible surface: 618.829  Positive charged surface: 366.757  Negative charged surface: 252.072  Volume: 361.75
  Hydrophobic surface: 528.666  Hydrophilic surface: 90.163
 
 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.