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NCID-ZINC01635022

 MMsINC code: MMs02278877
Type: Neutral
Formula: C28H20N2O2
SMILES:   On1c2c(cccc2)c(-c2c3c(n(O)c2-c2ccccc2)cccc3)c1-c1ccccc1
InChI:   InChI=1/C28H20N2O2/c31-29-23-17-9-7-15-21(23)25(27(29)19-11-3-1-4-12-19)26-22-16-8-10-18-24(22)30(32)28(26)20-13-5-2-6-14-20/h1-18,31-32H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.48 g/mol  logS: -8.41034  SlogP: 7.0716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.701658  Sterimol/B1: 2.20361  Sterimol/B2: 2.70374  Sterimol/B3: 8.34496
  Sterimol/B4: 9.20395  Sterimol/L: 13.4177 
 
 Surface and Volume Properties
  Accessible surface: 659.691  Positive charged surface: 355.14  Negative charged surface: 302.861  Volume: 408.5
  Hydrophobic surface: 574.991  Hydrophilic surface: 84.7
 
 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.