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CHEMBRIDGE-ZINC02349429

 MMsINC code: MMs00707882
Type: Neutral
Formula: C27H29NO
SMILES:   O=C(NC(c1ccc(cc1)C)c1ccccc1)C(C1CCCC1)c1ccccc1
InChI:   InChI=1/C27H29NO/c1-20-16-18-24(19-17-20)26(23-14-6-3-7-15-23)28-27(29)25(22-12-8-9-13-22)21-10-4-2-5-11-21/h2-7,10-11,14-19,22,25-26H,8-9,12-13H2,1H3,(H,28,29)/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.535 g/mol  logS: -7.76281  SlogP: 6.27012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155575  Sterimol/B1: 3.42672  Sterimol/B2: 4.10156  Sterimol/B3: 5.34845
  Sterimol/B4: 9.44062  Sterimol/L: 16.5526 
 
 Surface and Volume Properties
  Accessible surface: 690.581  Positive charged surface: 430.377  Negative charged surface: 260.204  Volume: 404.75
  Hydrophobic surface: 674.019  Hydrophilic surface: 16.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.