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NCID-ZINC01602988

 MMsINC code: MMs02255735
Type: Neutral
Formula: C24H16N2
SMILES:   n1nc2c(c3c(cc2)cccc3)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H16N2/c1-3-10-18(11-4-1)22-23-20-14-8-7-9-17(20)15-16-21(23)25-26-24(22)19-12-5-2-6-13-19/h1-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.406 g/mol  logS: -8.66568  SlogP: 6.117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711436  Sterimol/B1: 2.53957  Sterimol/B2: 3.54757  Sterimol/B3: 3.74056
  Sterimol/B4: 9.07283  Sterimol/L: 14.9824 
 
 Surface and Volume Properties
  Accessible surface: 543.137  Positive charged surface: 287.809  Negative charged surface: 238.169  Volume: 329
  Hydrophobic surface: 493.896  Hydrophilic surface: 49.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.