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NCID-ZINC05340413

 MMsINC code: MMs02453005
Type: Neutral
Formula: C20H22N2O3
SMILES:   OC(\C(=N/O)\c1ccccc1)(C/1CCCC\C\1=N/O)c1ccccc1
InChI:   InChI=1/C20H22N2O3/c23-20(16-11-5-2-6-12-16,17-13-7-8-14-18(17)21-24)19(22-25)15-9-3-1-4-10-15/h1-6,9-12,17,23-25H,7-8,13-14H2/b21-18+,22-19+/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -3.92294  SlogP: 4.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215365  Sterimol/B1: 3.60204  Sterimol/B2: 3.87283  Sterimol/B3: 3.89453
  Sterimol/B4: 7.77303  Sterimol/L: 14.3033 
 
 Surface and Volume Properties
  Accessible surface: 547.474  Positive charged surface: 364.322  Negative charged surface: 183.152  Volume: 327.875
  Hydrophobic surface: 440.1  Hydrophilic surface: 107.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.