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PUBCHEM-ZINC02037499

 MMsINC code: MMs02862003
Type: Neutral
Formula: C14H13NO
SMILES:   O=C(c1cc(C)c(N)cc1)c1ccccc1
InChI:   InChI=1/C14H13NO/c1-10-9-12(7-8-13(10)15)14(16)11-5-3-2-4-6-11/h2-9H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.264 g/mol  logS: -3.33904  SlogP: 2.80822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396436  Sterimol/B1: 2.09209  Sterimol/B2: 2.27223  Sterimol/B3: 3.41743
  Sterimol/B4: 6.5657  Sterimol/L: 13.2613 
 
 Surface and Volume Properties
  Accessible surface: 426.847  Positive charged surface: 243.077  Negative charged surface: 183.77  Volume: 214
  Hydrophobic surface: 339.732  Hydrophilic surface: 87.115
 
 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.