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NCID-ZINC01602115

MMsINC code: MMs02254989

Type: Neutral
Formula: C16H17NO2
SMILES:   O(C(=O)c1cccc(C)c1Nc1ccccc1C)C
InChI:   InChI=1/C16H17NO2/c1-11-7-4-5-10-14(11)17-15-12(2)8-6-9-13(15)16(18)19-3/h4-10,17H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.8242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.70787  SlogP: 3.83364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278655  Sterimol/B1: 2.08369  Sterimol/B2: 5.62269  Sterimol/B3: 6.05336
  Sterimol/B4: 6.68332  Sterimol/L: 12.0078 
 
 Surface and Volume Properties
  Accessible surface: 489.389  Positive charged surface: 324.656  Negative charged surface: 164.734  Volume: 261.875
  Hydrophobic surface: 461.34  Hydrophilic surface: 28.049
 
 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.