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COMGENEX-ZINC04803556

 MMsINC code: MMs01163019
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(C)c1ccc(NC(=O)N(Cc2n(ccc2)Cc2cc(ccc2)C)CCCCC)cc1
InChI:   InChI=1/C26H33N3O2/c1-4-5-6-16-29(26(30)27-23-12-14-25(31-3)15-13-23)20-24-11-8-17-28(24)19-22-10-7-9-21(2)18-22/h7-15,17-18H,4-6,16,19-20H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.43187  SlogP: 6.61052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134847  Sterimol/B1: 2.47325  Sterimol/B2: 4.54654  Sterimol/B3: 5.07125
  Sterimol/B4: 12.3754  Sterimol/L: 19.7203 
 
 Surface and Volume Properties
  Accessible surface: 782.227  Positive charged surface: 529.378  Negative charged surface: 252.85  Volume: 441.5
  Hydrophobic surface: 704.068  Hydrophilic surface: 78.159
 
 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.