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PUBCHEM-ZINC06247466

 MMsINC code: MMs03637141
Type: Neutral
Formula: C25H21N7
SMILES:   [nH]1nc-2nnc(N=Nc3ccc(N(C)C)cc3)c-2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H21N7/c1-32(2)20-15-13-19(14-16-20)26-28-24-22-21(17-9-5-3-6-10-17)23(18-11-7-4-8-12-18)27-29-25(22)31-30-24/h3-16,27H,1-2H3/b28-26+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.492 g/mol  logS: -8.11981  SlogP: 6.1199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329427  Sterimol/B1: 3.48287  Sterimol/B2: 3.50456  Sterimol/B3: 4.80505
  Sterimol/B4: 6.78137  Sterimol/L: 18.738 
 
 Surface and Volume Properties
  Accessible surface: 668.461  Positive charged surface: 471.348  Negative charged surface: 190.381  Volume: 408
  Hydrophobic surface: 629.226  Hydrophilic surface: 39.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.