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COMGENEX-ZINC06723877

 MMsINC code: MMs01194619
Type: Neutral
Formula: C21H26F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(CC1CC1)C(=O)CC(C)C
InChI:   InChI=1/C21H26F3N3O/c1-15(2)10-20(28)27(12-16-6-7-16)14-19-25-8-9-26(19)13-17-4-3-5-18(11-17)21(22,23)24/h3-5,8-9,11,15-16H,6-7,10,12-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.453 g/mol  logS: -4.4478  SlogP: 5.5792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142139  Sterimol/B1: 2.47073  Sterimol/B2: 5.07476  Sterimol/B3: 6.45998
  Sterimol/B4: 6.89491  Sterimol/L: 16.5503 
 
 Surface and Volume Properties
  Accessible surface: 636.929  Positive charged surface: 380.205  Negative charged surface: 256.724  Volume: 375.125
  Hydrophobic surface: 419.22  Hydrophilic surface: 217.709
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.