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NCID-ZINC05202960

 MMsINC code: MMs02448533
Type: Neutral
Formula: C18H27Cl2NO
SMILES:   Clc1cc(Cl)cc(CN(C)C2CC(CCC2C(C)C)C)c1O
InChI:   InChI=1/C18H27Cl2NO/c1-11(2)15-6-5-12(3)7-17(15)21(4)10-13-8-14(19)9-16(20)18(13)22/h8-9,11-12,15,17,22H,5-7,10H2,1-4H3/t12-,15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.326 g/mol  logS: -5.58153  SlogP: 5.858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111536  Sterimol/B1: 2.65733  Sterimol/B2: 2.81826  Sterimol/B3: 4.54628
  Sterimol/B4: 7.10215  Sterimol/L: 14.5344 
 
 Surface and Volume Properties
  Accessible surface: 553.181  Positive charged surface: 328.971  Negative charged surface: 224.211  Volume: 334.25
  Hydrophobic surface: 473.904  Hydrophilic surface: 79.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02448534
NCID-ZINC05202960