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PUBCHEM-ZINC00998989

 MMsINC code: MMs02753050
Type: Neutral
Formula: C24H18N4O
SMILES:   O=C(Nc1[nH]c2c(n1)cccc2)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C24H18N4O/c1-15-7-6-8-16(13-15)22-14-18(17-9-2-3-10-19(17)25-22)23(29)28-24-26-20-11-4-5-12-21(20)27-24/h2-14H,1H3,(H2,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.435 g/mol  logS: -7.83395  SlogP: 5.33882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00207228  Sterimol/B1: 2.09626  Sterimol/B2: 2.49061  Sterimol/B3: 4.22827
  Sterimol/B4: 8.9469  Sterimol/L: 19.2612 
 
 Surface and Volume Properties
  Accessible surface: 654.713  Positive charged surface: 355.798  Negative charged surface: 288.463  Volume: 363.5
  Hydrophobic surface: 548.785  Hydrophilic surface: 105.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.