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PUBCHEM-ZINC02013456

 MMsINC code: MMs02850574
Type: Neutral
Formula: C12H19NO
SMILES:   OC(C(NC)C)(CC)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-4-12(14,10(2)13-3)11-8-6-5-7-9-11/h5-10,13-14H,4H2,1-3H3/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.77903  SlogP: 2.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210361  Sterimol/B1: 2.33148  Sterimol/B2: 2.77342  Sterimol/B3: 4.00975
  Sterimol/B4: 7.27808  Sterimol/L: 10.6725 
 
 Surface and Volume Properties
  Accessible surface: 404.993  Positive charged surface: 285.222  Negative charged surface: 119.77  Volume: 213.875
  Hydrophobic surface: 329.022  Hydrophilic surface: 75.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02850575
PUBCHEM-ZINC02013456