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PUBCHEM-ZINC03736591

 MMsINC code: MMs03064033
Type: Neutral
Formula: C21H24N2O
SMILES:   O(C)c1ccc(cc1C)C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C21H24N2O/c1-12-9-14(3)19-16-7-8-22-20(21(16)23-17(19)10-12)15-5-6-18(24-4)13(2)11-15/h5-6,9-11,20,22-23H,7-8H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.67866  SlogP: 4.43233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132267  Sterimol/B1: 2.29535  Sterimol/B2: 4.2771  Sterimol/B3: 4.39327
  Sterimol/B4: 9.56949  Sterimol/L: 15.1601 
 
 Surface and Volume Properties
  Accessible surface: 597.148  Positive charged surface: 428.688  Negative charged surface: 163.447  Volume: 329.75
  Hydrophobic surface: 556.464  Hydrophilic surface: 40.684
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064034
PUBCHEM-ZINC03736591