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ENAMINE-ZINC03311787

 MMsINC code: MMs01364386
Type: Neutral
Formula: C24H23ClN2O
SMILES:   Clc1ccccc1C(CNCC(O)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H23ClN2O/c25-22-12-6-4-10-18(22)20(21-15-27-23-13-7-5-11-19(21)23)14-26-16-24(28)17-8-2-1-3-9-17/h1-13,15,20,24,26-28H,14,16H2/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.914 g/mol  logS: -5.41886  SlogP: 5.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1132  Sterimol/B1: 3.51219  Sterimol/B2: 3.59921  Sterimol/B3: 5.85816
  Sterimol/B4: 8.32272  Sterimol/L: 17.8854 
 
 Surface and Volume Properties
  Accessible surface: 674.166  Positive charged surface: 359.533  Negative charged surface: 310.427  Volume: 382.375
  Hydrophobic surface: 590.286  Hydrophilic surface: 83.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01364387
ENAMINE-ZINC03311787