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COMGENEX-ZINC06764824

 MMsINC code: MMs01200276
Type: Neutral
Formula: C22H25F2N3O2
SMILES:   Fc1cc(ccc1)C1=NOC(C1)CN(Cc1ccc(F)cc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C22H25F2N3O2/c1-22(2,3)25-21(28)27(13-15-7-9-17(23)10-8-15)14-19-12-20(26-29-19)16-5-4-6-18(24)11-16/h4-11,19H,12-14H2,1-3H3,(H,25,28)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.457 g/mol  logS: -5.19539  SlogP: 4.7345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684294  Sterimol/B1: 2.6013  Sterimol/B2: 2.78351  Sterimol/B3: 4.81416
  Sterimol/B4: 9.85168  Sterimol/L: 18.0654 
 
 Surface and Volume Properties
  Accessible surface: 665.368  Positive charged surface: 383.953  Negative charged surface: 281.414  Volume: 381
  Hydrophobic surface: 569.254  Hydrophilic surface: 96.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.