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PUBCHEM-ZINC06199998

 MMsINC code: MMs03607423
Type: Ionized
Formula: C26H20NO2-
SMILES:   O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C26H21NO2/c1-16-13-19(15-18-9-6-8-17-7-2-3-10-20(17)18)25-22(14-16)24(26(28)29)21-11-4-5-12-23(21)27-25/h2-12,15-16H,13-14H2,1H3,(H,28,29)/p-1/b19-15+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.451 g/mol  logS: -7.58717  SlogP: 4.87437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124701  Sterimol/B1: 2.05237  Sterimol/B2: 4.20198  Sterimol/B3: 5.51737
  Sterimol/B4: 9.90524  Sterimol/L: 16.4848 
 
 Surface and Volume Properties
  Accessible surface: 642.457  Positive charged surface: 341.821  Negative charged surface: 285.622  Volume: 374.625
  Hydrophobic surface: 533.606  Hydrophilic surface: 108.851
 
 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: 0
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Parent related molecule:


MMs03607422
PUBCHEM-ZINC06199998