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CHEMDIV-ZINC07004069

 MMsINC code: MMs01070279
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NC(CCc1ccccc1)C)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C
InChI:   InChI=1/C26H28N4O/c1-17-10-14-22(15-11-17)30-25-24(20(4)29-30)23(16-19(3)27-25)26(31)28-18(2)12-13-21-8-6-5-7-9-21/h5-11,14-16,18H,12-13H2,1-4H3,(H,28,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -6.96957  SlogP: 5.09683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231749  Sterimol/B1: 3.32133  Sterimol/B2: 3.3435  Sterimol/B3: 4.09302
  Sterimol/B4: 6.98564  Sterimol/L: 21.9242 
 
 Surface and Volume Properties
  Accessible surface: 741.448  Positive charged surface: 450.498  Negative charged surface: 285.252  Volume: 425.125
  Hydrophobic surface: 684.377  Hydrophilic surface: 57.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.