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ASINEX-ZINC04645936

 MMsINC code: MMs00357533
Type: Neutral
Formula: C30H43N
SMILES:   n1cc(ccc1-c1ccc(cc1)C1CCC(CC1)CC)C1CCC(CC1)CCCCC
InChI:   InChI=1/C30H43N/c1-3-5-6-7-24-10-14-27(15-11-24)29-20-21-30(31-22-29)28-18-16-26(17-19-28)25-12-8-23(4-2)9-13-25/h16-25,27H,3-15H2,1-2H3/t23-,24-,25+,27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.681 g/mol  logS: -11.711  SlogP: 9.2865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222259  Sterimol/B1: 2.86256  Sterimol/B2: 3.05923  Sterimol/B3: 4.42586
  Sterimol/B4: 5.26698  Sterimol/L: 26.5179 
 
 Surface and Volume Properties
  Accessible surface: 800.925  Positive charged surface: 595.373  Negative charged surface: 199.864  Volume: 474.5
  Hydrophobic surface: 743.791  Hydrophilic surface: 57.134
 
 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.