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CHEMDIV-ZINC00549642

 MMsINC code: MMs00855192
Type: Neutral
Formula: C20H16N2O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c(c1)-c1c2c(ccc1O)cccc2
InChI:   InChI=1/C20H16N2O2/c1-24-15-9-6-14(7-10-15)17-12-18(22-21-17)20-16-5-3-2-4-13(16)8-11-19(20)23/h2-12,23H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -6.17759  SlogP: 4.6111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336539  Sterimol/B1: 2.47165  Sterimol/B2: 4.05567  Sterimol/B3: 4.32562
  Sterimol/B4: 5.45758  Sterimol/L: 17.9641 
 
 Surface and Volume Properties
  Accessible surface: 565.448  Positive charged surface: 334.537  Negative charged surface: 220.288  Volume: 305.375
  Hydrophobic surface: 468.121  Hydrophilic surface: 97.327
 
 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.