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CHEMBRIDGE-ZINC04531265

 MMsINC code: MMs00770781
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1ccccc1CN1CCN(\N=C(\C)/c2ccccc2O)CC1
InChI:   InChI=1/C19H22ClN3O/c1-15(17-7-3-5-9-19(17)24)21-23-12-10-22(11-13-23)14-16-6-2-4-8-18(16)20/h2-9,24H,10-14H2,1H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.858 g/mol  logS: -3.75176  SlogP: 3.8538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740943  Sterimol/B1: 2.14226  Sterimol/B2: 3.65823  Sterimol/B3: 4.97699
  Sterimol/B4: 5.85731  Sterimol/L: 17.9567 
 
 Surface and Volume Properties
  Accessible surface: 600.923  Positive charged surface: 375.862  Negative charged surface: 225.06  Volume: 337
  Hydrophobic surface: 550.204  Hydrophilic surface: 50.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00770782
CHEMBRIDGE-ZINC04531265