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ASINEX-ZINC03888182

 MMsINC code: MMs00292028
Type: Tautomer
Formula: C12H19ClN2
SMILES:   Clc1ccccc1C(N(CC)CC)CN
InChI:   InChI=1/C12H19ClN2/c1-3-15(4-2)12(9-14)10-7-5-6-8-11(10)13/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.751 g/mol  logS: -2.3364  SlogP: 2.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285209  Sterimol/B1: 2.1896  Sterimol/B2: 4.25348  Sterimol/B3: 5.52719
  Sterimol/B4: 5.93461  Sterimol/L: 11.1364 
 
 Surface and Volume Properties
  Accessible surface: 436.637  Positive charged surface: 273.997  Negative charged surface: 162.64  Volume: 231.5
  Hydrophobic surface: 344.976  Hydrophilic surface: 91.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00292027
ASINEX-ZINC03888182