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MDPI-ZINC01661812

 MMsINC code: MMs02175911
Type: Neutral
Formula: C28H20N2
SMILES:   [nH]1c2c(cccc2)c(c1-c1[nH]c2c(cccc2)c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H20N2/c1-3-11-19(12-4-1)25-21-15-7-9-17-23(21)29-27(25)28-26(20-13-5-2-6-14-20)22-16-8-10-18-24(22)30-28/h1-18,29-30H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.482 g/mol  logS: -9.18142  SlogP: 7.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301013  Sterimol/B1: 2.46253  Sterimol/B2: 3.07482  Sterimol/B3: 6.33701
  Sterimol/B4: 10.6821  Sterimol/L: 15.6149 
 
 Surface and Volume Properties
  Accessible surface: 654.015  Positive charged surface: 358.868  Negative charged surface: 287.35  Volume: 392.75
  Hydrophobic surface: 624.222  Hydrophilic surface: 29.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.