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CHEMBRIDGE-ZINC04806856

 MMsINC code: MMs00787609
Type: Neutral
Formula: C22H25NO2
SMILES:   O(CC=C)c1cc(ccc1)C(=O)NC(C)c1cc2CCCCc2cc1
InChI:   InChI=1/C22H25NO2/c1-3-13-25-21-10-6-9-20(15-21)22(24)23-16(2)18-12-11-17-7-4-5-8-19(17)14-18/h3,6,9-12,14-16H,1,4-5,7-8,13H2,2H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -6.04897  SlogP: 4.71664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461667  Sterimol/B1: 2.13398  Sterimol/B2: 2.32671  Sterimol/B3: 5.72427
  Sterimol/B4: 6.72702  Sterimol/L: 21.2138 
 
 Surface and Volume Properties
  Accessible surface: 644.2  Positive charged surface: 404.461  Negative charged surface: 239.739  Volume: 352.75
  Hydrophobic surface: 523.73  Hydrophilic surface: 120.47
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.