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ENAMINE-ZINC00407261

 MMsINC code: MMs01230049
Type: Neutral
Formula: C19H18N2O4
SMILES:   O1c2cc(ccc2OC1)-c1c[nH]nc1-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C19H18N2O4/c1-3-11-6-13(15(22)8-17(11)23-2)19-14(9-20-21-19)12-4-5-16-18(7-12)25-10-24-16/h4-9,22H,3,10H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -4.9617  SlogP: 3.74897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173686  Sterimol/B1: 2.20906  Sterimol/B2: 2.55601  Sterimol/B3: 6.66173
  Sterimol/B4: 8.86212  Sterimol/L: 14.4364 
 
 Surface and Volume Properties
  Accessible surface: 572.076  Positive charged surface: 405.026  Negative charged surface: 167.05  Volume: 314
  Hydrophobic surface: 368.712  Hydrophilic surface: 203.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.