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PUBCHEM-ZINC02164202

 MMsINC code: MMs02878355
Type: Neutral
Formula: C28H20N2O2
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.48 g/mol  logS: -8.57368  SlogP: 7.1474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100563  Sterimol/B1: 2.04604  Sterimol/B2: 2.69684  Sterimol/B3: 3.834
  Sterimol/B4: 8.27668  Sterimol/L: 19.1506 
 
 Surface and Volume Properties
  Accessible surface: 675.218  Positive charged surface: 342.665  Negative charged surface: 300.573  Volume: 401.25
  Hydrophobic surface: 552.882  Hydrophilic surface: 122.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02878356
PUBCHEM-ZINC02164202