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PUBCHEM-ZINC03781595

 MMsINC code: MMs03075915
Type: Neutral
Formula: C31H53N
SMILES:   N(CCC\C(=C\CC\C(=C\CC\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)\C)\C)(C)
C1CC1
InChI:   InChI=1/C31H53N/c1-26(2)14-10-17-29(5)20-11-18-27(3)15-8-9-16-28(4)19-12-21-30(6)22-13-25-32(7)31-23-24-31/h14-16,20-21,31H,8-13,17-19,22-25H2,1-7H3/b27-15+,28-16+,29-20+,30-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.772 g/mol  logS: -9.32387  SlogP: 9.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250198  Sterimol/B1: 2.2442  Sterimol/B2: 3.00395  Sterimol/B3: 5.02931
  Sterimol/B4: 6.60964  Sterimol/L: 29.9859 
 
 Surface and Volume Properties
  Accessible surface: 965.55  Positive charged surface: 711.022  Negative charged surface: 254.528  Volume: 539
  Hydrophobic surface: 874.232  Hydrophilic surface: 91.318
 
 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


MMs03075916
PUBCHEM-ZINC03781595