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COMGENEX-ZINC04454964

 MMsINC code: MMs01139566
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(CC)c1ccc(NC(=O)N(Cc2n(ccc2)Cc2ccccc2C)CCCC)cc1
InChI:   InChI=1/C26H33N3O2/c1-4-6-17-29(26(30)27-23-13-15-25(16-14-23)31-5-2)20-24-12-9-18-28(24)19-22-11-8-7-10-21(22)3/h7-16,18H,4-6,17,19-20H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.24386  SlogP: 6.61052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888446  Sterimol/B1: 2.24305  Sterimol/B2: 3.94882  Sterimol/B3: 5.47915
  Sterimol/B4: 11.4638  Sterimol/L: 20.5296 
 
 Surface and Volume Properties
  Accessible surface: 769.048  Positive charged surface: 507.523  Negative charged surface: 261.525  Volume: 441.125
  Hydrophobic surface: 676.321  Hydrophilic surface: 92.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.