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CHEMSTAR-ZINC03163579

 MMsINC code: MMs01085166
Type: Tautomer
Formula: C11H15ClN2
SMILES:   Clc1ccc(cc1)C(N(CC)CC)=N
InChI:   InChI=1/C11H15ClN2/c1-3-14(4-2)11(13)9-5-7-10(12)8-6-9/h5-8,13H,3-4H2,1-2H3/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.708 g/mol  logS: -3.01449  SlogP: 3.00717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224879  Sterimol/B1: 3.0276  Sterimol/B2: 3.23855  Sterimol/B3: 4.50407
  Sterimol/B4: 5.55303  Sterimol/L: 13.2623 
 
 Surface and Volume Properties
  Accessible surface: 425.341  Positive charged surface: 244.487  Negative charged surface: 180.854  Volume: 213.625
  Hydrophobic surface: 328.291  Hydrophilic surface: 97.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01085165
CHEMSTAR-ZINC03163579