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NCID-ZINC05011044

 MMsINC code: MMs02427607
Type: Neutral
Formula: C34H50N2O2
SMILES:   O=C1CC(C(C(=O)CCCCCC)C(C1CCCCC)c1ccc(N(C)C)cc1)c1ccc(N(C)C)c
c1
InChI:   InChI=1/C34H50N2O2/c1-7-9-11-13-15-31(37)34-30(25-16-20-27(21-17-25)35(3)4)24-32(38)29(14-12-10-8-2)33(34)26-18-22-28(23-19-26)36(5)6/h16-23,29-30,33-34H,7-15,24H2,1-6H3/t29-,30-,33-,34+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.786 g/mol  logS: -7.71774  SlogP: 8.011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16399  Sterimol/B1: 3.90858  Sterimol/B2: 3.96708  Sterimol/B3: 5.89611
  Sterimol/B4: 10.3757  Sterimol/L: 17.5031 
 
 Surface and Volume Properties
  Accessible surface: 918.584  Positive charged surface: 730.759  Negative charged surface: 187.825  Volume: 566.125
  Hydrophobic surface: 823.958  Hydrophilic surface: 94.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.