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COMGENEX-ZINC04346378

 MMsINC code: MMs01131652
Type: Neutral
Formula: C27H34N2O2
SMILES:   O(Cc1ccccc1)CC(=O)N(Cc1n(ccc1)Cc1cc(ccc1)C)CCCCC
InChI:   InChI=1/C27H34N2O2/c1-3-4-8-16-29(27(30)22-31-21-24-12-6-5-7-13-24)20-26-15-10-17-28(26)19-25-14-9-11-23(2)18-25/h5-7,9-15,17-18H,3-4,8,16,19-22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -5.62695  SlogP: 6.37962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120171  Sterimol/B1: 2.49578  Sterimol/B2: 4.35664  Sterimol/B3: 5.58453
  Sterimol/B4: 12.1523  Sterimol/L: 19.8742 
 
 Surface and Volume Properties
  Accessible surface: 802.913  Positive charged surface: 514.595  Negative charged surface: 288.318  Volume: 447.875
  Hydrophobic surface: 718.377  Hydrophilic surface: 84.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.