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PUBCHEM-ZINC03736305

 MMsINC code: MMs03063795
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C)c1cc(ccc1OC)C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C21H24N2O2/c1-12-9-13(2)19-15-7-8-22-20(21(15)23-16(19)10-12)14-5-6-17(24-3)18(11-14)25-4/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)=94.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.56857  SlogP: 4.13251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179554  Sterimol/B1: 2.28081  Sterimol/B2: 4.56173  Sterimol/B3: 4.94782
  Sterimol/B4: 9.53161  Sterimol/L: 15.0517 
 
 Surface and Volume Properties
  Accessible surface: 609.778  Positive charged surface: 457.118  Negative charged surface: 147.646  Volume: 339.25
  Hydrophobic surface: 556.579  Hydrophilic surface: 53.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03063796
PUBCHEM-ZINC03736305