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COMGENEX-ZINC06771146

 MMsINC code: MMs01204096
Type: Neutral
Formula: C22H29FN4O2
SMILES:   Fc1ccccc1C1N(CCn2c1ccc2)C(=O)CN(C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C22H29FN4O2/c1-15(2)24-22(29)27(16(3)4)14-20(28)26-13-12-25-11-7-10-19(25)21(26)17-8-5-6-9-18(17)23/h5-11,15-16,21H,12-14H2,1-4H3,(H,24,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.498 g/mol  logS: -3.34353  SlogP: 3.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.491926  Sterimol/B1: 2.85489  Sterimol/B2: 5.28461  Sterimol/B3: 6.22028
  Sterimol/B4: 8.69672  Sterimol/L: 13.2167 
 
 Surface and Volume Properties
  Accessible surface: 629.161  Positive charged surface: 403.331  Negative charged surface: 225.83  Volume: 391.875
  Hydrophobic surface: 507.247  Hydrophilic surface: 121.914
 
 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.