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PUBCHEM-ZINC04698667

 MMsINC code: MMs03158927
Type: Neutral
Formula: C25H26N2O
SMILES:   O=C1N(C(C)c2ccccc2)C(C2=C1CCCC2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C25H26N2O/c1-16-23(21-14-8-9-15-22(21)26-16)24-19-12-6-7-13-20(19)25(28)27(24)17(2)18-10-4-3-5-11-18/h3-5,8-11,14-15,17,24,26H,6-7,12-13H2,1-2H3/t17-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -5.74038  SlogP: 6.18242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265985  Sterimol/B1: 2.45286  Sterimol/B2: 5.34192  Sterimol/B3: 6.78066
  Sterimol/B4: 7.14788  Sterimol/L: 14.8408 
 
 Surface and Volume Properties
  Accessible surface: 614.892  Positive charged surface: 385.639  Negative charged surface: 228.978  Volume: 380.25
  Hydrophobic surface: 550.451  Hydrophilic surface: 64.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.