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CHEMBRIDGE-ZINC00301962

 MMsINC code: MMs00604108
Type: Neutral
Formula: C18H18N2O2
SMILES:   O(C)c1ccc(-c2[nH]nc(C)c2-c2ccccc2)c(O)c1C
InChI:   InChI=1/C18H18N2O2/c1-11-15(22-3)10-9-14(18(11)21)17-16(12(2)19-20-17)13-7-5-4-6-8-13/h4-10,21H,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.80477  SlogP: 4.07474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19971  Sterimol/B1: 2.35046  Sterimol/B2: 4.35225  Sterimol/B3: 6.34554
  Sterimol/B4: 6.35914  Sterimol/L: 14.2513 
 
 Surface and Volume Properties
  Accessible surface: 534.965  Positive charged surface: 378.38  Negative charged surface: 156.585  Volume: 294.25
  Hydrophobic surface: 449.258  Hydrophilic surface: 85.707
 
 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.