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PUBCHEM-ZINC04749515

 MMsINC code: MMs03165852
Type: Neutral
Formula: C23H18N4O2
SMILES:   O=C1N(CC(=O)Nc2cccnc2)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H18N4O2/c28-21(26-15-6-5-11-24-12-15)14-27-22(17-8-1-2-9-18(17)23(27)29)19-13-25-20-10-4-3-7-16(19)20/h1-13,22,25H,14H2,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -4.34351  SlogP: 3.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177421  Sterimol/B1: 2.70363  Sterimol/B2: 3.02874  Sterimol/B3: 6.05518
  Sterimol/B4: 9.67162  Sterimol/L: 15.5669 
 
 Surface and Volume Properties
  Accessible surface: 641.099  Positive charged surface: 384.221  Negative charged surface: 253.544  Volume: 360.5
  Hydrophobic surface: 509.907  Hydrophilic surface: 131.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.