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CHEMBLOCK-ZINC04571141

 MMsINC code: MMs00557279
Type: Neutral
Formula: C27H27NO
SMILES:   O(CCC)c1ccc(cc1)-c1c2CC(CCc2nc2c1c1c(cc2)cccc1)C
InChI:   InChI=1/C27H27NO/c1-3-16-29-21-12-9-20(10-13-21)26-23-17-18(2)8-14-24(23)28-25-15-11-19-6-4-5-7-22(19)27(25)26/h4-7,9-13,15,18H,3,8,14,16-17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.519 g/mol  logS: -8.46107  SlogP: 6.96854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630568  Sterimol/B1: 2.31638  Sterimol/B2: 5.27843  Sterimol/B3: 5.68265
  Sterimol/B4: 8.81266  Sterimol/L: 16.787 
 
 Surface and Volume Properties
  Accessible surface: 664.711  Positive charged surface: 449.559  Negative charged surface: 198.65  Volume: 392.25
  Hydrophobic surface: 596.854  Hydrophilic surface: 67.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.