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PUBCHEM-ZINC06005959

 MMsINC code: MMs03485157
Type: Neutral
Formula: C24H24N3O+
SMILES:   O=C(NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)CC)c1ccccc1
InChI:   InChI=1/C24H23N3O/c1-2-27-22-16-10-9-15-20(22)25-23(27)21(17-18-11-5-3-6-12-18)26-24(28)19-13-7-4-8-14-19/h3-16,21H,2,17H2,1H3,(H,26,28)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.476 g/mol  logS: -5.57663  SlogP: 4.55097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114127  Sterimol/B1: 3.17602  Sterimol/B2: 3.85689  Sterimol/B3: 4.38784
  Sterimol/B4: 8.40287  Sterimol/L: 15.5924 
 
 Surface and Volume Properties
  Accessible surface: 640.438  Positive charged surface: 379.91  Negative charged surface: 260.528  Volume: 378.875
  Hydrophobic surface: 558.533  Hydrophilic surface: 81.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.