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PUBCHEM-ZINC06896649

 MMsINC code: MMs03894218
Type: Ionized
Formula: C24H25N2O3+
SMILES:   O(Cc1ccccc1)c1ccccc1C([NH+]1CCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C24H24N2O3/c27-24(28)21-13-8-16-26(21)23(20-12-6-7-15-25-20)19-11-4-5-14-22(19)29-17-18-9-2-1-3-10-18/h1-7,9-12,14-15,21,23H,8,13,16-17H2,(H,27,28)/p+1/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.475 g/mol  logS: -4.26112  SlogP: 3.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.468289  Sterimol/B1: 3.8182  Sterimol/B2: 5.67685  Sterimol/B3: 6.76754
  Sterimol/B4: 8.23019  Sterimol/L: 13.505 
 
 Surface and Volume Properties
  Accessible surface: 656.601  Positive charged surface: 417.677  Negative charged surface: 238.923  Volume: 390
  Hydrophobic surface: 571.621  Hydrophilic surface: 84.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03894217
PUBCHEM-ZINC06896649