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CHEMBRIDGE-ZINC03000805

 MMsINC code: MMs00749581
Type: Neutral
Formula: C16H19NO2
SMILES:   O(CCNCCO)c1ccccc1-c1ccccc1
InChI:   InChI=1/C16H19NO2/c18-12-10-17-11-13-19-16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9,17-18H,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -3.42604  SlogP: 2.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102896  Sterimol/B1: 2.52178  Sterimol/B2: 3.34409  Sterimol/B3: 4.00015
  Sterimol/B4: 9.27636  Sterimol/L: 13.4664 
 
 Surface and Volume Properties
  Accessible surface: 516.694  Positive charged surface: 346.986  Negative charged surface: 164.922  Volume: 269.125
  Hydrophobic surface: 460.425  Hydrophilic surface: 56.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00749582
CHEMBRIDGE-ZINC03000805