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PUBCHEM-ZINC04794327

 MMsINC code: MMs03172038
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1nc(ccc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H22N4O2/c1-15-8-7-13-21(27-15)28-24(30)22-17-10-3-4-11-18(17)25(31)29(2)23(22)19-14-26-20-12-6-5-9-16(19)20/h3-14,22-23,26H,1-2H3,(H,27,28,30)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -4.90419  SlogP: 4.51602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228541  Sterimol/B1: 3.2633  Sterimol/B2: 4.26695  Sterimol/B3: 5.64069
  Sterimol/B4: 8.90143  Sterimol/L: 16.7827 
 
 Surface and Volume Properties
  Accessible surface: 673.232  Positive charged surface: 410.79  Negative charged surface: 258.774  Volume: 393
  Hydrophobic surface: 576.589  Hydrophilic surface: 96.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.