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CHEMBLOCK-ZINC00034168

 MMsINC code: MMs00486518
Type: Neutral
Formula: C16H18N2O
SMILES:   OCC1N(CCN1c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H18N2O/c19-13-16-17(14-7-3-1-4-8-14)11-12-18(16)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -2.86107  SlogP: 2.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798884  Sterimol/B1: 2.70079  Sterimol/B2: 3.42605  Sterimol/B3: 4.37721
  Sterimol/B4: 5.05868  Sterimol/L: 14.6624 
 
 Surface and Volume Properties
  Accessible surface: 465.528  Positive charged surface: 306.725  Negative charged surface: 158.803  Volume: 257.625
  Hydrophobic surface: 414.985  Hydrophilic surface: 50.543
 
 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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Ions/Tautomers related molecules: no related molecules available.