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CHEMBRIDGE-ZINC02216403

 MMsINC code: MMs00704637
Type: Neutral
Formula: C26H27NO
SMILES:   O=C(NC(C1CCCC1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27NO/c28-26(24(20-12-4-1-5-13-20)21-14-6-2-7-15-21)27-25(23-18-10-11-19-23)22-16-8-3-9-17-22/h1-9,12-17,23-25H,10-11,18-19H2,(H,27,28)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.508 g/mol  logS: -6.66199  SlogP: 5.9617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193404  Sterimol/B1: 3.42681  Sterimol/B2: 3.92367  Sterimol/B3: 4.75719
  Sterimol/B4: 8.94542  Sterimol/L: 13.8038 
 
 Surface and Volume Properties
  Accessible surface: 650.689  Positive charged surface: 401.45  Negative charged surface: 249.239  Volume: 389.25
  Hydrophobic surface: 638.174  Hydrophilic surface: 12.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.