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PUBCHEM-ZINC05511621

 MMsINC code: MMs03292264
Type: Neutral
Formula: C29H46N2O
SMILES:   O(CCCCCC)c1c2c(cccc2)c(cc1)C(N(CCCCCC)CCCCCC)=N
InChI:   InChI=1/C29H46N2O/c1-4-7-10-15-22-31(23-16-11-8-5-2)29(30)27-20-21-28(32-24-17-12-9-6-3)26-19-14-13-18-25(26)27/h13-14,18-21,30H,4-12,15-17,22-24H2,1-3H3/b30-29-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.7 g/mol  logS: -9.77796  SlogP: 8.58687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623205  Sterimol/B1: 2.18979  Sterimol/B2: 4.52822  Sterimol/B3: 5.49308
  Sterimol/B4: 11.9954  Sterimol/L: 25.1231 
 
 Surface and Volume Properties
  Accessible surface: 883.765  Positive charged surface: 656.834  Negative charged surface: 220.976  Volume: 501.625
  Hydrophobic surface: 770.663  Hydrophilic surface: 113.102
 
 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.