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NCID-ZINC04973026

 MMsINC code: MMs02421910
Type: Neutral
Formula: C21H14N2
SMILES:   [nH]1nc(c2c3c(c4c(c12)cccc4)cccc3)-c1ccccc1
InChI:   InChI=1/C21H14N2/c1-2-8-14(9-3-1)20-19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)21(19)23-22-20/h1-13H,(H,22,23)

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Potential Energy
Epot(MMFF94)=113.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.357 g/mol  logS: -7.81854  SlogP: 5.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325046  Sterimol/B1: 3.0261  Sterimol/B2: 3.08193  Sterimol/B3: 4.89723
  Sterimol/B4: 6.09288  Sterimol/L: 15.2589 
 
 Surface and Volume Properties
  Accessible surface: 508.422  Positive charged surface: 250.091  Negative charged surface: 232.473  Volume: 293
  Hydrophobic surface: 454.868  Hydrophilic surface: 53.554
 
 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.