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CHEMDIV-ZINC06811743

 MMsINC code: MMs01039527
Type: Neutral
Formula: C22H17NO
SMILES:   o1nc2c(cc(cc2)\C=C\c2ccccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C22H17NO/c1-16-7-12-19(13-8-16)22-20-15-18(11-14-21(20)23-24-22)10-9-17-5-3-2-4-6-17/h2-15H,1H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.384 g/mol  logS: -7.62119  SlogP: 5.97362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169209  Sterimol/B1: 2.52056  Sterimol/B2: 2.93406  Sterimol/B3: 3.08903
  Sterimol/B4: 8.8033  Sterimol/L: 17.863 
 
 Surface and Volume Properties
  Accessible surface: 595.652  Positive charged surface: 301.966  Negative charged surface: 289.389  Volume: 319.625
  Hydrophobic surface: 558.398  Hydrophilic surface: 37.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.