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PUBCHEM-ZINC04612212

 MMsINC code: MMs03141449
Type: Neutral
Formula: C14H19NO
SMILES:   O=C(NC(CC)C)C1CC1c1ccccc1
InChI:   InChI=1/C14H19NO/c1-3-10(2)15-14(16)13-9-12(13)11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3,(H,15,16)/t10-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.43032  SlogP: 2.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648341  Sterimol/B1: 2.26499  Sterimol/B2: 3.18206  Sterimol/B3: 3.34167
  Sterimol/B4: 5.70527  Sterimol/L: 14.7672 
 
 Surface and Volume Properties
  Accessible surface: 483.023  Positive charged surface: 302.566  Negative charged surface: 180.456  Volume: 239.75
  Hydrophobic surface: 387.626  Hydrophilic surface: 95.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.