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CHEMDIV-ZINC04645934

 MMsINC code: MMs00939480
Type: Neutral
Formula: C32H47N
SMILES:   n1cc(ccc1-c1ccc(cc1)CCC1CCC(CC1)CCC)C1CCC(CC1)CCCC
InChI:   InChI=1/C32H47N/c1-3-5-7-26-14-18-29(19-15-26)31-22-23-32(33-24-31)30-20-16-28(17-21-30)13-12-27-10-8-25(6-4-2)9-11-27/h16-17,20-27,29H,3-15,18-19H2,1-2H3/t25-,26-,27-,29-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.735 g/mol  logS: -12.7414  SlogP: 9.75167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018132  Sterimol/B1: 2.38698  Sterimol/B2: 2.75635  Sterimol/B3: 5.41788
  Sterimol/B4: 5.52156  Sterimol/L: 30.1473 
 
 Surface and Volume Properties
  Accessible surface: 867.102  Positive charged surface: 649.366  Negative charged surface: 212.631  Volume: 508.5
  Hydrophobic surface: 804.822  Hydrophilic surface: 62.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.