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ASINEX-ZINC00259881

 MMsINC code: MMs00101607
Type: Neutral
Formula: C19H17NO
SMILES:   O=C(C)c1c(c2cc(ccc2nc1C)C)-c1ccccc1
InChI:   InChI=1/C19H17NO/c1-12-9-10-17-16(11-12)19(15-7-5-4-6-8-15)18(14(3)21)13(2)20-17/h4-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.351 g/mol  logS: -5.49938  SlogP: 4.72124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120654  Sterimol/B1: 3.33397  Sterimol/B2: 3.65925  Sterimol/B3: 5.50384
  Sterimol/B4: 6.9325  Sterimol/L: 12.7955 
 
 Surface and Volume Properties
  Accessible surface: 512.597  Positive charged surface: 300.168  Negative charged surface: 207.328  Volume: 283.875
  Hydrophobic surface: 470.569  Hydrophilic surface: 42.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.