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NCID-ZINC04995032

 MMsINC code: MMs02425899
Type: Neutral
Formula: C28H20N4O
SMILES:   [O-][N+](=Nc1ccc(cc1)-c1[nH]c2c(c1)cccc2)c1ccc(cc1)-c1[nH]c2
c(c1)cccc2
InChI:   InChI=1/C28H20N4O/c33-32(24-15-11-20(12-16-24)28-18-22-6-2-4-8-26(22)30-28)31-23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29-27/h1-18,29-30H/b32-31-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.495 g/mol  logS: -8.98113  SlogP: 7.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00353439  Sterimol/B1: 2.41827  Sterimol/B2: 2.89834  Sterimol/B3: 3.75401
  Sterimol/B4: 4.43002  Sterimol/L: 25.9388 
 
 Surface and Volume Properties
  Accessible surface: 730.991  Positive charged surface: 353.064  Negative charged surface: 367.076  Volume: 415.625
  Hydrophobic surface: 661.721  Hydrophilic surface: 69.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.