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ALFAAESAR-ZINC00157753

 MMsINC code: MMs00020351
Type: Neutral
Formula: C15H21NO
SMILES:   Oc1c(cc(cc1C(C)(C)C)C#N)C(C)(C)C
InChI:   InChI=1/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.339 g/mol  logS: -4.78612  SlogP: 3.85888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154861  Sterimol/B1: 3.59322  Sterimol/B2: 3.65388  Sterimol/B3: 4.09206
  Sterimol/B4: 6.35491  Sterimol/L: 12.2014 
 
 Surface and Volume Properties
  Accessible surface: 465.913  Positive charged surface: 292.507  Negative charged surface: 173.406  Volume: 251.125
  Hydrophobic surface: 272.81  Hydrophilic surface: 193.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.