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COMGENEX-ZINC04586777

 MMsINC code: MMs01149244
Type: Neutral
Formula: C26H38N2O2
SMILES:   O(CC)c1ccc(cc1)CN(C(=O)NC1CCCCC1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C26H38N2O2/c1-2-30-24-10-8-19(9-11-24)18-28(25(29)27-23-6-4-3-5-7-23)26-15-20-12-21(16-26)14-22(13-20)17-26/h8-11,20-23H,2-7,12-18H2,1H3,(H,27,29)/t20-,21+,22-,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.602 g/mol  logS: -5.94145  SlogP: 6.1648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145467  Sterimol/B1: 3.14977  Sterimol/B2: 4.08367  Sterimol/B3: 5.69106
  Sterimol/B4: 8.74748  Sterimol/L: 16.7037 
 
 Surface and Volume Properties
  Accessible surface: 694.337  Positive charged surface: 528.53  Negative charged surface: 165.806  Volume: 423.625
  Hydrophobic surface: 638.792  Hydrophilic surface: 55.545
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.