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PUBCHEM-ZINC03175473

 MMsINC code: MMs03005278
Type: Ionized
Formula: C26H15N2O2-
SMILES:   O=C([O-])c1cc(nc2c1cc-1c(Cc3c-1cccc3)c2)-c1nc2c(cc1)cccc2
InChI:   InChI=1/C26H16N2O2/c29-26(30)21-14-25(23-10-9-15-5-2-4-8-22(15)27-23)28-24-12-17-11-16-6-1-3-7-18(16)19(17)13-20(21)24/h1-10,12-14H,11H2,(H,29,30)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.418 g/mol  logS: -8.05305  SlogP: 4.38467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00223982  Sterimol/B1: 2.46268  Sterimol/B2: 2.51147  Sterimol/B3: 4.15946
  Sterimol/B4: 6.39624  Sterimol/L: 20.6336 
 
 Surface and Volume Properties
  Accessible surface: 643.838  Positive charged surface: 312.468  Negative charged surface: 309.442  Volume: 367.5
  Hydrophobic surface: 525.656  Hydrophilic surface: 118.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs03005277
PUBCHEM-ZINC03175473