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NCID-ZINC05597231

 MMsINC code: MMs02478821
Type: Neutral
Formula: C24H20N4O
SMILES:   O(\N=C(/C)\c1cc(Nc2nc3c(c4[nH]c5c(c24)cccc5)cccc3)ccc1)C
InChI:   InChI=1/C24H20N4O/c1-15(28-29-2)16-8-7-9-17(14-16)25-24-22-18-10-3-5-12-20(18)26-23(22)19-11-4-6-13-21(19)27-24/h3-14,26H,1-2H3,(H,25,27)/b28-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.451 g/mol  logS: -6.5814  SlogP: 5.9833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286863  Sterimol/B1: 2.29157  Sterimol/B2: 4.37406  Sterimol/B3: 5.27386
  Sterimol/B4: 8.55599  Sterimol/L: 15.2842 
 
 Surface and Volume Properties
  Accessible surface: 656.228  Positive charged surface: 392.512  Negative charged surface: 246.813  Volume: 372.125
  Hydrophobic surface: 600.527  Hydrophilic surface: 55.701
 
 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.