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COMBIBLOCK-ZINC04369356

 MMsINC code: MMs01120469
Type: Neutral
Formula: C13H22N2O
SMILES:   O(CC)c1nccc(N(C(C)C)C(C)C)c1
InChI:   InChI=1/C13H22N2O/c1-6-16-13-9-12(7-8-14-13)15(10(2)3)11(4)5/h7-11H,6H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -2.05184  SlogP: 3.1035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108773  Sterimol/B1: 3.59792  Sterimol/B2: 3.80014  Sterimol/B3: 4.01683
  Sterimol/B4: 5.70773  Sterimol/L: 14.1407 
 
 Surface and Volume Properties
  Accessible surface: 477.127  Positive charged surface: 351.101  Negative charged surface: 126.026  Volume: 243.875
  Hydrophobic surface: 354.997  Hydrophilic surface: 122.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.