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CHEMBRIDGE-ZINC04989349

 MMsINC code: MMs00821509
Type: Neutral
Formula: C20H24ClNO
SMILES:   Clc1ccc(Oc2cc(ccc2)CN2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C20H24ClNO/c1-15-10-16(2)13-22(12-15)14-17-4-3-5-20(11-17)23-19-8-6-18(21)7-9-19/h3-9,11,15-16H,10,12-14H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.871 g/mol  logS: -4.93102  SlogP: 5.8766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848525  Sterimol/B1: 2.40783  Sterimol/B2: 4.00715  Sterimol/B3: 4.3245
  Sterimol/B4: 6.2316  Sterimol/L: 18.3912 
 
 Surface and Volume Properties
  Accessible surface: 597.411  Positive charged surface: 371.277  Negative charged surface: 226.134  Volume: 334.75
  Hydrophobic surface: 553.034  Hydrophilic surface: 44.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00821510
CHEMBRIDGE-ZINC04989349