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PUBCHEM-ZINC03049832

 MMsINC code: MMs02986170
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)CC(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C26H25N3O2/c1-17-13-18(2)15-21(14-17)28-24(30)16-29-23-12-8-7-11-22(23)25(27-19(3)26(29)31)20-9-5-4-6-10-20/h4-15,19H,16H2,1-3H3,(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.06888  SlogP: 4.51464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730364  Sterimol/B1: 2.47377  Sterimol/B2: 3.59244  Sterimol/B3: 5.24205
  Sterimol/B4: 7.04803  Sterimol/L: 19.4354 
 
 Surface and Volume Properties
  Accessible surface: 693.229  Positive charged surface: 420.719  Negative charged surface: 272.509  Volume: 409.875
  Hydrophobic surface: 603.622  Hydrophilic surface: 89.607
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.