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PUBCHEM-ZINC06256990

 MMsINC code: MMs03642557
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccccc1C)c1c2c(ncc1)cccc2
InChI:   InChI=1/C23H24N2O2/c1-16-8-2-3-9-17(16)22(25-15-7-6-12-21(25)23(26)27)19-13-14-24-20-11-5-4-10-18(19)20/h2-5,8-11,13-14,21-22H,6-7,12,15H2,1H3,(H,26,27)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.83668  SlogP: 4.66722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354241  Sterimol/B1: 2.47899  Sterimol/B2: 2.86899  Sterimol/B3: 6.50256
  Sterimol/B4: 8.92091  Sterimol/L: 13.4273 
 
 Surface and Volume Properties
  Accessible surface: 572.308  Positive charged surface: 375.308  Negative charged surface: 195.411  Volume: 353.625
  Hydrophobic surface: 489.156  Hydrophilic surface: 83.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.