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COMGENEX-ZINC06690621

 MMsINC code: MMs01186071
Type: Neutral
Formula: C21H21F2N3O2
SMILES:   Fc1ccccc1Cn1ccnc1CN(C(=O)c1ccc(F)cc1)CCOC
InChI:   InChI=1/C21H21F2N3O2/c1-28-13-12-26(21(27)16-6-8-18(22)9-7-16)15-20-24-10-11-25(20)14-17-4-2-3-5-19(17)23/h2-11H,12-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.414 g/mol  logS: -4.02347  SlogP: 4.0312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118078  Sterimol/B1: 1.969  Sterimol/B2: 3.22678  Sterimol/B3: 5.33702
  Sterimol/B4: 7.73213  Sterimol/L: 17.039 
 
 Surface and Volume Properties
  Accessible surface: 581.725  Positive charged surface: 365.805  Negative charged surface: 215.92  Volume: 352.625
  Hydrophobic surface: 527.129  Hydrophilic surface: 54.596
 
 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.