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PUBCHEM-ZINC04709980

 MMsINC code: MMs03161828
Type: Neutral
Formula: C25H23N3O
SMILES:   O=C(NC(Cc1ccccc1)c1ccccc1)c1n(nc(c1)-c1ccccc1)C
InChI:   InChI=1/C25H23N3O/c1-28-24(18-23(27-28)21-15-9-4-10-16-21)25(29)26-22(20-13-7-3-8-14-20)17-19-11-5-2-6-12-19/h2-16,18,22H,17H2,1H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.479 g/mol  logS: -6.00643  SlogP: 5.25557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170489  Sterimol/B1: 2.25366  Sterimol/B2: 3.32398  Sterimol/B3: 7.4298
  Sterimol/B4: 9.54944  Sterimol/L: 16.7883 
 
 Surface and Volume Properties
  Accessible surface: 680.033  Positive charged surface: 397.318  Negative charged surface: 282.715  Volume: 390.375
  Hydrophobic surface: 635.363  Hydrophilic surface: 44.67
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.