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PUBCHEM-ZINC06588085

 MMsINC code: MMs03810003
Type: Ionized
Formula: C25H24NO2-
SMILES:   O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C25H25NO2/c1-15(2)18-10-8-17(9-11-18)14-19-12-16(3)13-21-23(25(27)28)20-6-4-5-7-22(20)26-24(19)21/h4-11,14-16H,12-13H2,1-3H3,(H,27,28)/p-1/b19-14+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.472 g/mol  logS: -7.21365  SlogP: 4.84457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402506  Sterimol/B1: 2.20149  Sterimol/B2: 3.61985  Sterimol/B3: 3.70544
  Sterimol/B4: 9.91329  Sterimol/L: 18.3052 
 
 Surface and Volume Properties
  Accessible surface: 659.212  Positive charged surface: 394.977  Negative charged surface: 258.935  Volume: 376.875
  Hydrophobic surface: 512.602  Hydrophilic surface: 146.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs03810002
PUBCHEM-ZINC06588085