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PUBCHEM-ZINC04754179

 MMsINC code: MMs03166407
Type: Neutral
Formula: C28H31N3O
SMILES:   O=C(NC(CCc1ccccc1)C)CC(c1ccccc1C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C28H31N3O/c1-20-10-7-8-14-24(20)25(26-19-29-28-21(2)11-9-17-31(26)28)18-27(32)30-22(3)15-16-23-12-5-4-6-13-23/h4-14,17,19,22,25H,15-16,18H2,1-3H3,(H,30,32)/t22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.576 g/mol  logS: -5.34984  SlogP: 5.73859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967204  Sterimol/B1: 2.16897  Sterimol/B2: 4.87381  Sterimol/B3: 6.47137
  Sterimol/B4: 8.6208  Sterimol/L: 18.6884 
 
 Surface and Volume Properties
  Accessible surface: 758.139  Positive charged surface: 474.228  Negative charged surface: 283.911  Volume: 443.25
  Hydrophobic surface: 704.198  Hydrophilic surface: 53.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.