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CHEMDIV-ZINC05035636

 MMsINC code: MMs00981707
Type: Neutral
Formula: C23H18N4O
SMILES:   O=C1n2nc(nc2-c2c(N1Cc1ccc(cc1)C)cccc2)-c1ccccc1
InChI:   InChI=1/C23H18N4O/c1-16-11-13-17(14-12-16)15-26-20-10-6-5-9-19(20)22-24-21(25-27(22)23(26)28)18-7-3-2-4-8-18/h2-14H,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.424 g/mol  logS: -7.79143  SlogP: 5.17522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080845  Sterimol/B1: 2.36217  Sterimol/B2: 2.55149  Sterimol/B3: 6.15995
  Sterimol/B4: 9.07699  Sterimol/L: 17.8662 
 
 Surface and Volume Properties
  Accessible surface: 634.466  Positive charged surface: 352.906  Negative charged surface: 281.56  Volume: 353.875
  Hydrophobic surface: 564.322  Hydrophilic surface: 70.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.