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COMGENEX-ZINC04807582

 MMsINC code: MMs01163636
Type: Neutral
Formula: C27H34N2O2
SMILES:   O(Cc1ccccc1)CC(=O)N(Cc1n(ccc1)Cc1ccccc1C)CCCCC
InChI:   InChI=1/C27H34N2O2/c1-3-4-10-17-29(27(30)22-31-21-24-13-6-5-7-14-24)20-26-16-11-18-28(26)19-25-15-9-8-12-23(25)2/h5-9,11-16,18H,3-4,10,17,19-22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9234 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: 0.0976783  Sterimol/B1: 2.45573  Sterimol/B2: 4.74851  Sterimol/B3: 4.90735
  Sterimol/B4: 12.4337  Sterimol/L: 19.7707 
 
 Surface and Volume Properties
  Accessible surface: 787.121  Positive charged surface: 505.311  Negative charged surface: 281.81  Volume: 449
  Hydrophobic surface: 706.568  Hydrophilic surface: 80.553
 
 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.