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NCID-ZINC03954087

 MMsINC code: MMs02382179
Type: Neutral
Formula: C30H22N6O
SMILES:   [O-][N+](=Nc1ccc(cc1)-c1nc2c(nc1C)cccc2)c1ccc(cc1)-c1nc2c(nc
1C)cccc2
InChI:   InChI=1/C30H22N6O/c1-19-29(33-27-9-5-3-7-25(27)31-19)21-11-15-23(16-12-21)35-36(37)24-17-13-22(14-18-24)30-20(2)32-26-8-4-6-10-28(26)34-30/h3-18H,1-2H3/b36-35-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.547 g/mol  logS: -7.62651  SlogP: 7.44954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280952  Sterimol/B1: 2.33059  Sterimol/B2: 2.35357  Sterimol/B3: 6.27092
  Sterimol/B4: 6.58894  Sterimol/L: 26.5182 
 
 Surface and Volume Properties
  Accessible surface: 796.245  Positive charged surface: 428.369  Negative charged surface: 361.131  Volume: 456.5
  Hydrophobic surface: 696.004  Hydrophilic surface: 100.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.