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CHEMBRIDGE-ZINC04977772

 MMsINC code: MMs00816674
Type: Neutral
Formula: C23H29ClN2O2
SMILES:   Clc1ccc(Oc2cc(ccc2)CN2CC(CCC2)C(=O)N(CC)CC)cc1
InChI:   InChI=1/C23H29ClN2O2/c1-3-26(4-2)23(27)19-8-6-14-25(17-19)16-18-7-5-9-22(15-18)28-21-12-10-20(24)11-13-21/h5,7,9-13,15,19H,3-4,6,8,14,16-17H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.95 g/mol  logS: -4.80319  SlogP: 5.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820737  Sterimol/B1: 2.22472  Sterimol/B2: 3.09513  Sterimol/B3: 5.94482
  Sterimol/B4: 6.52355  Sterimol/L: 21.1974 
 
 Surface and Volume Properties
  Accessible surface: 699.006  Positive charged surface: 437.788  Negative charged surface: 261.217  Volume: 398.625
  Hydrophobic surface: 629.461  Hydrophilic surface: 69.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00816675
CHEMBRIDGE-ZINC04977772