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ASINEX-ZINC03096757

 MMsINC code: MMs00285878
Type: Neutral
Formula: C23H21NO
SMILES:   Oc1ccc(cc1)C1Nc2c(C3=C1CCCC3)c1c(cc2)cccc1
InChI:   InChI=1/C23H21NO/c25-17-12-9-16(10-13-17)23-20-8-4-3-7-19(20)22-18-6-2-1-5-15(18)11-14-21(22)24-23/h1-2,5-6,9-14,23-25H,3-4,7-8H2/t23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.427 g/mol  logS: -6.36914  SlogP: 6.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143366  Sterimol/B1: 3.01038  Sterimol/B2: 4.35427  Sterimol/B3: 4.75965
  Sterimol/B4: 6.79211  Sterimol/L: 14.8524 
 
 Surface and Volume Properties
  Accessible surface: 557.021  Positive charged surface: 351.119  Negative charged surface: 196.911  Volume: 328.5
  Hydrophobic surface: 480.825  Hydrophilic surface: 76.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.