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NCID-ZINC01670736

 MMsINC code: MMs02306748
Type: Neutral
Formula: C27H31NO2
SMILES:   OC(C(C(=O)N(CCC)CCC)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO2/c1-3-20-28(21-4-2)26(29)25(22-14-8-5-9-15-22)27(30,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25,30H,3-4,20-21H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -5.75227  SlogP: 5.6664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414378  Sterimol/B1: 3.13848  Sterimol/B2: 6.88524  Sterimol/B3: 7.28686
  Sterimol/B4: 7.64251  Sterimol/L: 15.2946 
 
 Surface and Volume Properties
  Accessible surface: 669.99  Positive charged surface: 427.969  Negative charged surface: 242.021  Volume: 425.25
  Hydrophobic surface: 603.251  Hydrophilic surface: 66.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.