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CHEMBRIDGE-ZINC01227532

 MMsINC code: MMs00691270
Type: Neutral
Formula: C18H19ClN2O2
SMILES:   Clc1ccccc1N1CCN(CC1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C18H19ClN2O2/c19-15-3-1-2-4-16(15)21-9-7-20(8-10-21)12-14-5-6-17-18(11-14)23-13-22-17/h1-6,11H,7-10,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.815 g/mol  logS: -3.81631  SlogP: 3.6573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925631  Sterimol/B1: 2.42997  Sterimol/B2: 3.21554  Sterimol/B3: 4.76592
  Sterimol/B4: 6.24983  Sterimol/L: 17.0653 
 
 Surface and Volume Properties
  Accessible surface: 565.969  Positive charged surface: 365.58  Negative charged surface: 200.39  Volume: 310.125
  Hydrophobic surface: 491.963  Hydrophilic surface: 74.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00691271
CHEMBRIDGE-ZINC01227532