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PUBCHEM-ZINC02164202

 MMsINC code: MMs02878356
Type: Ionized
Formula: C28H19N2O2-
SMILES:   O=C([O-])c1cc(nc2c1c1c(cc2)cccc1)-c1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C28H20N2O2/c1-2-30-25-10-6-5-9-20(25)21-15-18(12-14-26(21)30)24-16-22(28(31)32)27-19-8-4-3-7-17(19)11-13-23(27)29-24/h3-16H,2H2,1H3,(H,31,32)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.472 g/mol  logS: -8.83413  SlogP: 5.8127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178181  Sterimol/B1: 3.16747  Sterimol/B2: 3.43841  Sterimol/B3: 3.46128
  Sterimol/B4: 8.26905  Sterimol/L: 19.0992 
 
 Surface and Volume Properties
  Accessible surface: 681.889  Positive charged surface: 325.326  Negative charged surface: 324.137  Volume: 401.625
  Hydrophobic surface: 568.783  Hydrophilic surface: 113.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02878355
PUBCHEM-ZINC02164202