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PUBCHEM-ZINC00389981

 MMsINC code: MMs02671504
Type: Neutral
Formula: C14H21NO
SMILES:   O=C(NCc1ccc(cc1C)C)C(C)(C)C
InChI:   InChI=1/C14H21NO/c1-10-6-7-12(11(2)8-10)9-15-13(16)14(3,4)5/h6-8H,9H2,1-5H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -3.09152  SlogP: 3.23214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111271  Sterimol/B1: 2.54766  Sterimol/B2: 3.51433  Sterimol/B3: 4.63942
  Sterimol/B4: 4.71652  Sterimol/L: 14.3312 
 
 Surface and Volume Properties
  Accessible surface: 477.476  Positive charged surface: 307.007  Negative charged surface: 170.469  Volume: 246.125
  Hydrophobic surface: 392.257  Hydrophilic surface: 85.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.