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NCID-ZINC01628233

MMsINC code: MMs02274079

Type: Neutral
Formula: C16H19NO
SMILES:   Oc1ccc(Nc2ccccc2)cc1C(C)(C)C
InChI:   InChI=1/C16H19NO/c1-16(2,3)14-11-13(9-10-15(14)18)17-12-7-5-4-6-8-12/h4-11,17-18H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.2256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -4.34938  SlogP: 4.4333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813171  Sterimol/B1: 2.00442  Sterimol/B2: 3.26735  Sterimol/B3: 3.83291
  Sterimol/B4: 6.38834  Sterimol/L: 14.4789 
 
 Surface and Volume Properties
  Accessible surface: 485.949  Positive charged surface: 300.369  Negative charged surface: 185.58  Volume: 256.125
  Hydrophobic surface: 384.099  Hydrophilic surface: 101.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.