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PUBCHEM-ZINC06145835

 MMsINC code: MMs03563040
Type: Neutral
Formula: C23H21N3O
SMILES:   O(C)c1ccc(cc1)-c1c2CC(CCc2nc(N)c1C#N)c1ccccc1
InChI:   InChI=1/C23H21N3O/c1-27-18-10-7-16(8-11-18)22-19-13-17(15-5-3-2-4-6-15)9-12-21(19)26-23(25)20(22)14-24/h2-8,10-11,17H,9,12-13H2,1H3,(H2,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.57754  SlogP: 4.48352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124438  Sterimol/B1: 2.47084  Sterimol/B2: 3.11506  Sterimol/B3: 4.51951
  Sterimol/B4: 11.824  Sterimol/L: 14.1101 
 
 Surface and Volume Properties
  Accessible surface: 627.862  Positive charged surface: 414.268  Negative charged surface: 211.726  Volume: 353.375
  Hydrophobic surface: 479.679  Hydrophilic surface: 148.183
 
 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.