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CHEMDIV-ZINC01508881

 MMsINC code: MMs00866923
Type: Neutral
Formula: C27H22N6O2
SMILES:   O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)c1ccc(N)cc1)cc2)c1ccc(
N)cc1
InChI:   InChI=1/C27H22N6O2/c28-19-7-1-17(2-8-19)26(34)30-21-11-5-16(6-12-21)25-32-23-14-13-22(15-24(23)33-25)31-27(35)18-3-9-20(29)10-4-18/h1-15H,28-29H2,(H,30,34)(H,31,35)(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.513 g/mol  logS: -7.87198  SlogP: 4.8989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00773342  Sterimol/B1: 2.41606  Sterimol/B2: 3.71392  Sterimol/B3: 3.76788
  Sterimol/B4: 5.54512  Sterimol/L: 27.7911 
 
 Surface and Volume Properties
  Accessible surface: 782.215  Positive charged surface: 459.093  Negative charged surface: 323.122  Volume: 434.375
  Hydrophobic surface: 551.976  Hydrophilic surface: 230.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.