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COMGENEX-ZINC04752244

 MMsINC code: MMs01157034
Type: Tautomer
Formula: C14H17ClN2
SMILES:   Clc1nc2c(cc1CNCCCC)cccc2
InChI:   InChI=1/C14H17ClN2/c1-2-3-8-16-10-12-9-11-6-4-5-7-13(11)17-14(12)15/h4-7,9,16H,2-3,8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.757 g/mol  logS: -3.80367  SlogP: 4.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555221  Sterimol/B1: 2.27919  Sterimol/B2: 3.8905  Sterimol/B3: 4.75471
  Sterimol/B4: 5.00267  Sterimol/L: 16.7463 
 
 Surface and Volume Properties
  Accessible surface: 501.049  Positive charged surface: 300.727  Negative charged surface: 195.613  Volume: 248.625
  Hydrophobic surface: 432.62  Hydrophilic surface: 68.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01157033
COMGENEX-ZINC04752244