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NCID-ZINC01594064

MMsINC code: MMs02248442

Type: Neutral
Formula: C24H20NO2+
SMILES:   O(C)c1cc2c([n+](ccc2)CC(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C24H20NO2/c1-27-22-13-14-23-21(16-22)8-5-15-25(23)17-24(26)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-16H,17H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.429 g/mol  logS: -6.41905  SlogP: 4.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561741  Sterimol/B1: 2.21373  Sterimol/B2: 3.65723  Sterimol/B3: 4.06713
  Sterimol/B4: 9.52412  Sterimol/L: 18.5917 
 
 Surface and Volume Properties
  Accessible surface: 636.361  Positive charged surface: 364.74  Negative charged surface: 255.39  Volume: 355.75
  Hydrophobic surface: 579.214  Hydrophilic surface: 57.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.