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NCID-ZINC05385116

 MMsINC code: MMs02457096
Type: Neutral
Formula: C21H20N2O2
SMILES:   O=C1N(\C(=N/C2CCCCC2)\c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C21H20N2O2/c24-20-17-13-7-8-14-18(17)21(25)23(20)19(15-9-3-1-4-10-15)22-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16H,2,5-6,11-12H2/b22-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -5.65585  SlogP: 4.0621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752916  Sterimol/B1: 2.49883  Sterimol/B2: 3.49848  Sterimol/B3: 3.64386
  Sterimol/B4: 8.75364  Sterimol/L: 16.0935 
 
 Surface and Volume Properties
  Accessible surface: 570.825  Positive charged surface: 356.022  Negative charged surface: 214.803  Volume: 327.125
  Hydrophobic surface: 506.252  Hydrophilic surface: 64.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.