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PUBCHEM-ZINC03737804

 MMsINC code: MMs03064885
Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(cc1OC)C(C)C
InChI:   InChI=1/C21H23ClN2O/c1-12(2)13-4-6-16(19(10-13)25-3)20-21-15(8-9-23-20)17-11-14(22)5-7-18(17)24-21/h4-7,10-12,20,23-24H,8-9H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.809  SlogP: 5.28387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185564  Sterimol/B1: 3.5587  Sterimol/B2: 5.03812  Sterimol/B3: 5.90325
  Sterimol/B4: 6.19483  Sterimol/L: 16.9058 
 
 Surface and Volume Properties
  Accessible surface: 614.907  Positive charged surface: 391.214  Negative charged surface: 217.965  Volume: 348
  Hydrophobic surface: 548.582  Hydrophilic surface: 66.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03064886
PUBCHEM-ZINC03737804