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CHEMBRIDGE-ZINC00448347

 MMsINC code: MMs00617957
Type: Neutral
Formula: C18H18N2O2
SMILES:   O(C)c1cc(-c2c(n[nH]c2C)-c2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C18H18N2O2/c1-11-4-6-13(7-5-11)18-17(12(2)19-20-18)15-10-14(22-3)8-9-16(15)21/h4-10,21H,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -5.11822  SlogP: 4.07474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149666  Sterimol/B1: 3.25832  Sterimol/B2: 3.8652  Sterimol/B3: 4.50583
  Sterimol/B4: 8.03335  Sterimol/L: 12.7753 
 
 Surface and Volume Properties
  Accessible surface: 542.204  Positive charged surface: 354.602  Negative charged surface: 187.603  Volume: 293.875
  Hydrophobic surface: 430.218  Hydrophilic surface: 111.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.