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PUBCHEM-ZINC03106111

 MMsINC code: MMs02994717
Type: Neutral
Formula: C16H22N2O2
SMILES:   O(CCCCCCn1ccnc1)c1ccccc1OC
InChI:   InChI=1/C16H22N2O2/c1-19-15-8-4-5-9-16(15)20-13-7-3-2-6-11-18-12-10-17-14-18/h4-5,8-10,12,14H,2-3,6-7,11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.58529  SlogP: 3.7975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241533  Sterimol/B1: 2.56982  Sterimol/B2: 3.41931  Sterimol/B3: 3.79746
  Sterimol/B4: 7.28708  Sterimol/L: 18.6851 
 
 Surface and Volume Properties
  Accessible surface: 580.607  Positive charged surface: 454.795  Negative charged surface: 125.812  Volume: 289.375
  Hydrophobic surface: 530.847  Hydrophilic surface: 49.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.