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PUBCHEM-ZINC03049831

 MMsINC code: MMs02986169
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.719 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: 0.0658343  Sterimol/B1: 2.49328  Sterimol/B2: 3.05263  Sterimol/B3: 5.26906
  Sterimol/B4: 7.78793  Sterimol/L: 19.4627 
 
 Surface and Volume Properties
  Accessible surface: 703.291  Positive charged surface: 431.243  Negative charged surface: 272.047  Volume: 408.375
  Hydrophobic surface: 619.64  Hydrophilic surface: 83.651
 
 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.