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PUBCHEM-ZINC05462259

 MMsINC code: MMs03276732
Type: Neutral
Formula: C29H38N2O
SMILES:   O=C(N(CCCCCC)CCCCCC)c1cc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C29H38N2O/c1-4-6-8-12-20-31(21-13-9-7-5-2)29(32)26-22-28(24-18-16-23(3)17-19-24)30-27-15-11-10-14-25(26)27/h10-11,14-19,22H,4-9,12-13,20-21H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.636 g/mol  logS: -9.03194  SlogP: 7.81302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322406  Sterimol/B1: 2.21931  Sterimol/B2: 2.41782  Sterimol/B3: 9.9682
  Sterimol/B4: 13.5364  Sterimol/L: 17.8081 
 
 Surface and Volume Properties
  Accessible surface: 823.074  Positive charged surface: 557.493  Negative charged surface: 258.801  Volume: 472.875
  Hydrophobic surface: 739.43  Hydrophilic surface: 83.644
 
 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.