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PUBCHEM-ZINC03737750

 MMsINC code: MMs03064841
Type: Neutral
Formula: C23H28N2O
SMILES:   O(CC)c1cc(C)c(cc1C1NCCc2c1[nH]c1c2c(cc(c1)C)C)C
InChI:   InChI=1/C23H28N2O/c1-6-26-20-12-15(4)14(3)11-18(20)22-23-17(7-8-24-22)21-16(5)9-13(2)10-19(21)25-23/h9-12,22,24-25H,6-8H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -5.79324  SlogP: 5.13085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238864  Sterimol/B1: 2.42456  Sterimol/B2: 2.47559  Sterimol/B3: 6.94717
  Sterimol/B4: 8.92386  Sterimol/L: 14.8227 
 
 Surface and Volume Properties
  Accessible surface: 639.913  Positive charged surface: 428.955  Negative charged surface: 205.274  Volume: 367.625
  Hydrophobic surface: 593.279  Hydrophilic surface: 46.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064842
PUBCHEM-ZINC03737750