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CHEMBRIDGE-ZINC04980945

 MMsINC code: MMs00818263
Type: Neutral
Formula: C23H26N2O
SMILES:   Oc1ccc2c(cccc2)c1CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C23H26N2O/c1-17-6-5-9-22(18(17)2)25-14-12-24(13-15-25)16-21-20-8-4-3-7-19(20)10-11-23(21)26/h3-11,26H,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -5.27724  SlogP: 4.75084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111002  Sterimol/B1: 3.98397  Sterimol/B2: 4.17641  Sterimol/B3: 4.28847
  Sterimol/B4: 6.20358  Sterimol/L: 16.1499 
 
 Surface and Volume Properties
  Accessible surface: 615.143  Positive charged surface: 399.029  Negative charged surface: 207.915  Volume: 359.5
  Hydrophobic surface: 559.183  Hydrophilic surface: 55.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00818264
CHEMBRIDGE-ZINC04980945