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PUBCHEM-ZINC02529456

 MMsINC code: MMs02894050
Type: Neutral
Formula: C24H21N2O+
SMILES:   O=C(C[n+]1ccc(nc1)-c1ccc(cc1C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H21N2O/c1-17-7-10-22(18(2)13-17)23-11-12-26(16-25-23)15-24(27)21-9-8-19-5-3-4-6-20(19)14-21/h3-14,16H,15H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.445 g/mol  logS: -7.47751  SlogP: 4.95544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265142  Sterimol/B1: 3.15287  Sterimol/B2: 3.16217  Sterimol/B3: 4.16816
  Sterimol/B4: 5.46308  Sterimol/L: 21.4127 
 
 Surface and Volume Properties
  Accessible surface: 648.017  Positive charged surface: 382.504  Negative charged surface: 251.189  Volume: 361
  Hydrophobic surface: 579.849  Hydrophilic surface: 68.168
 
 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.