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CHEMBRIDGE-ZINC04030842

 MMsINC code: MMs00760086
Type: Neutral
Formula: C22H29NO
SMILES:   OC1(CC(NC(C1CC)c1ccccc1)c1ccccc1)CCC
InChI:   InChI=1/C22H29NO/c1-3-15-22(24)16-20(17-11-7-5-8-12-17)23-21(19(22)4-2)18-13-9-6-10-14-18/h5-14,19-21,23-24H,3-4,15-16H2,1-2H3/t19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.48 g/mol  logS: -5.00431  SlogP: 5.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283892  Sterimol/B1: 2.34156  Sterimol/B2: 2.62798  Sterimol/B3: 6.65251
  Sterimol/B4: 10.0683  Sterimol/L: 14.1922 
 
 Surface and Volume Properties
  Accessible surface: 584.521  Positive charged surface: 357.362  Negative charged surface: 227.16  Volume: 347.75
  Hydrophobic surface: 512.688  Hydrophilic surface: 71.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00760087
CHEMBRIDGE-ZINC04030842