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CHEMSTAR-ZINC04090231

 MMsINC code: MMs01101547
Type: Neutral
Formula: C29H24N8O3
SMILES:   Oc1c(cc(cc1[N+](=O)[O-])Cc1ccccc1)\C=N\Nc1nc(nc(n1)Nc1ccccc1
)Nc1ccccc1
InChI:   InChI=1/C29H24N8O3/c38-26-22(17-21(18-25(26)37(39)40)16-20-10-4-1-5-11-20)19-30-36-29-34-27(31-23-12-6-2-7-13-23)33-28(35-29)32-24-14-8-3-9-15-24/h1-15,17-19,38H,16H2,(H3,31,32,33,34,35,36)/b30-19+

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Potential Energy
Epot(MMFF94)=107.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.564 g/mol  logS: -9.66275  SlogP: 6.00937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402845  Sterimol/B1: 2.4377  Sterimol/B2: 5.81394  Sterimol/B3: 7.30062
  Sterimol/B4: 8.27107  Sterimol/L: 20.2964 
 
 Surface and Volume Properties
  Accessible surface: 863.979  Positive charged surface: 501.574  Negative charged surface: 362.405  Volume: 492.375
  Hydrophobic surface: 648.289  Hydrophilic surface: 215.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.