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NANOSIN-ZINC04589451

 MMsINC code: MMs02208065
Type: Neutral
Formula: C21H21NO2
SMILES:   O1C(=N\C(=C\c2ccc(cc2)C)\C1=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C21H21NO2/c1-3-4-5-16-10-12-18(13-11-16)20-22-19(21(23)24-20)14-17-8-6-15(2)7-9-17/h6-14H,3-5H2,1-2H3/b19-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -7.55051  SlogP: 4.68209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253867  Sterimol/B1: 2.06877  Sterimol/B2: 3.83572  Sterimol/B3: 4.45648
  Sterimol/B4: 8.05622  Sterimol/L: 18.572 
 
 Surface and Volume Properties
  Accessible surface: 612.657  Positive charged surface: 364.772  Negative charged surface: 247.885  Volume: 327.875
  Hydrophobic surface: 511.779  Hydrophilic surface: 100.878
 
 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.