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PUBCHEM-ZINC06861638

 MMsINC code: MMs03880488
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NC(Cc1ccccc1)c1ccccc1)c1n(nc(c1)-c1n(ccc1)C)C
InChI:   InChI=1/C24H24N4O/c1-27-15-9-14-22(27)21-17-23(28(2)26-21)24(29)25-20(19-12-7-4-8-13-19)16-18-10-5-3-6-11-18/h3-15,17,20H,16H2,1-2H3,(H,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -4.31246  SlogP: 4.95327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194884  Sterimol/B1: 2.64972  Sterimol/B2: 6.24109  Sterimol/B3: 6.36816
  Sterimol/B4: 7.12018  Sterimol/L: 16.7497 
 
 Surface and Volume Properties
  Accessible surface: 673.909  Positive charged surface: 409.604  Negative charged surface: 264.304  Volume: 390
  Hydrophobic surface: 605.231  Hydrophilic surface: 68.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.