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PUBCHEM-ZINC03735179

 MMsINC code: MMs03063385
Type: Neutral
Formula: C11H15ClN2
SMILES:   Clc1cnccc1C1NCCCCC1
InChI:   InChI=1/C11H15ClN2/c12-10-8-13-7-5-9(10)11-4-2-1-3-6-14-11/h5,7-8,11,14H,1-4,6H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.708 g/mol  logS: -1.55745  SlogP: 3.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151672  Sterimol/B1: 2.59977  Sterimol/B2: 2.75736  Sterimol/B3: 3.81429
  Sterimol/B4: 5.69407  Sterimol/L: 11.4422 
 
 Surface and Volume Properties
  Accessible surface: 398.922  Positive charged surface: 278.626  Negative charged surface: 120.296  Volume: 204.25
  Hydrophobic surface: 371.753  Hydrophilic surface: 27.169
 
 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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Ions/Tautomers related molecules


MMs03063386
PUBCHEM-ZINC03735179