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NCID-ZINC01624246

 MMsINC code: MMs02271314
Type: Neutral
Formula: C23H31N
SMILES:   [nH]1cc(c2c1cccc2)C\C=C(/CC\C=C(/CCC=C(C)C)\C)\C
InChI:   InChI=1/C23H31N/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-21-17-24-23-14-6-5-13-22(21)23/h5-6,9,11,13-15,17,24H,7-8,10,12,16H2,1-4H3/b19-11+,20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.508 g/mol  logS: -7.20146  SlogP: 7.12957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922046  Sterimol/B1: 2.33509  Sterimol/B2: 5.48302  Sterimol/B3: 5.91131
  Sterimol/B4: 6.14263  Sterimol/L: 18.1528 
 
 Surface and Volume Properties
  Accessible surface: 685.116  Positive charged surface: 445.243  Negative charged surface: 235.306  Volume: 370.875
  Hydrophobic surface: 605.758  Hydrophilic surface: 79.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.