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PUBCHEM-ZINC02001698

 MMsINC code: MMs02843772
Type: Ionized
Formula: C24H36NO2+
SMILES:   O1c2cc(ccc2OC1)C[NH+](C\C=C(/CC\C=C(/CCC=C(C)C)\C)\C)C
InChI:   InChI=1/C24H35NO2/c1-19(2)8-6-9-20(3)10-7-11-21(4)14-15-25(5)17-22-12-13-23-24(16-22)27-18-26-23/h8,10,12-14,16H,6-7,9,11,15,17-18H2,1-5H3/p+1/b20-10+,21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.557 g/mol  logS: -6.05179  SlogP: 5.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381226  Sterimol/B1: 3.05876  Sterimol/B2: 4.20053  Sterimol/B3: 5.23173
  Sterimol/B4: 5.57246  Sterimol/L: 23.0866 
 
 Surface and Volume Properties
  Accessible surface: 755.899  Positive charged surface: 551.475  Negative charged surface: 204.424  Volume: 419.375
  Hydrophobic surface: 636.325  Hydrophilic surface: 119.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02843771
PUBCHEM-ZINC02001698