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COMGENEX-ZINC04720589

 MMsINC code: MMs01155671
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C23H23FN4O2/c1-14-5-3-6-15(2)21(14)27-23(30)28-10-9-19-18(13-28)22(29)26-20(25-19)12-16-7-4-8-17(24)11-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,27,30)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -5.1827  SlogP: 3.70521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111128  Sterimol/B1: 2.27284  Sterimol/B2: 4.00422  Sterimol/B3: 5.76185
  Sterimol/B4: 6.63709  Sterimol/L: 17.8588 
 
 Surface and Volume Properties
  Accessible surface: 665.672  Positive charged surface: 422.738  Negative charged surface: 242.934  Volume: 381.375
  Hydrophobic surface: 567.868  Hydrophilic surface: 97.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.