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ENAMINE-ZINC03567647

 MMsINC code: MMs01512349
Type: Neutral
Formula: C19H23ClN3O3+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCN(CC2)c2ccccc2O)c(OC)cc1
InChI:   InChI=1/C19H22ClN3O3/c1-26-18-7-6-14(20)12-15(18)21-19(25)13-22-8-10-23(11-9-22)16-4-2-3-5-17(16)24/h2-7,12,24H,8-11,13H2,1H3,(H,21,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.864 g/mol  logS: -3.75378  SlogP: 1.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606039  Sterimol/B1: 2.5344  Sterimol/B2: 3.74313  Sterimol/B3: 4.54437
  Sterimol/B4: 8.70642  Sterimol/L: 18.9266 
 
 Surface and Volume Properties
  Accessible surface: 648.418  Positive charged surface: 425.469  Negative charged surface: 222.948  Volume: 356
  Hydrophobic surface: 555.116  Hydrophilic surface: 93.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01512350
ENAMINE-ZINC03567647