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PUBCHEM-ZINC06255901

 MMsINC code: MMs03641332
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1cc(ccc1C)C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C23H24N2O2/c1-15-9-10-16(2)19(12-15)22(25-11-5-8-21(25)23(26)27)18-13-17-6-3-4-7-20(17)24-14-18/h3-4,6-7,9-10,12-14,21-22H,5,8,11H2,1-2H3,(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)=124.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -5.10883  SlogP: 4.58554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32549  Sterimol/B1: 2.18041  Sterimol/B2: 2.62471  Sterimol/B3: 7.6031
  Sterimol/B4: 9.18324  Sterimol/L: 14.9325 
 
 Surface and Volume Properties
  Accessible surface: 603.464  Positive charged surface: 390.956  Negative charged surface: 208.593  Volume: 358.875
  Hydrophobic surface: 521.032  Hydrophilic surface: 82.432
 
 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


MMs03641333
PUBCHEM-ZINC06255901