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PUBCHEM-ZINC02497081

 MMsINC code: MMs02889662
Type: Neutral
Formula: C15H19ClN2O
SMILES:   Clc1ccc(OCCCCCCn2ccnc2)cc1
InChI:   InChI=1/C15H19ClN2O/c16-14-5-7-15(8-6-14)19-12-4-2-1-3-10-18-11-9-17-13-18/h5-9,11,13H,1-4,10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.783 g/mol  logS: -3.2692  SlogP: 4.4423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272301  Sterimol/B1: 2.55947  Sterimol/B2: 3.37079  Sterimol/B3: 3.83259
  Sterimol/B4: 5.31568  Sterimol/L: 19.7681 
 
 Surface and Volume Properties
  Accessible surface: 562.224  Positive charged surface: 368.055  Negative charged surface: 194.169  Volume: 279.375
  Hydrophobic surface: 519.874  Hydrophilic surface: 42.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.