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PUBCHEM-ZINC05964151

 MMsINC code: MMs03464499
Type: Neutral
Formula: C26H35NO2
SMILES:   Oc1ccc(NC(=O)CC(\C=C\C=C(/C=C/C=2C(CCCC=2C)(C)C)\C)C)cc1
InChI:   InChI=1/C26H35NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,20,28H,7,10,17-18H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.571 g/mol  logS: -8.67891  SlogP: 6.9422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376774  Sterimol/B1: 2.63035  Sterimol/B2: 2.93435  Sterimol/B3: 4.77287
  Sterimol/B4: 7.03218  Sterimol/L: 23.5204 
 
 Surface and Volume Properties
  Accessible surface: 752.762  Positive charged surface: 506.954  Negative charged surface: 245.808  Volume: 426.25
  Hydrophobic surface: 605.978  Hydrophilic surface: 146.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.