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PUBCHEM-ZINC03736562

 MMsINC code: MMs03064023
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(C)c1ccc(cc1C1NCCc2c1[nH]c1c2cc(OCC)cc1)C
InChI:   InChI=1/C21H24N2O2/c1-4-25-14-6-7-18-16(12-14)15-9-10-22-20(21(15)23-18)17-11-13(2)5-8-19(17)24-3/h5-8,11-12,20,22-23H,4,9-10H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.42186  SlogP: 4.21419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139027  Sterimol/B1: 4.38083  Sterimol/B2: 4.86799  Sterimol/B3: 5.23095
  Sterimol/B4: 5.898  Sterimol/L: 16.9168 
 
 Surface and Volume Properties
  Accessible surface: 616.755  Positive charged surface: 439.201  Negative charged surface: 171.613  Volume: 337.25
  Hydrophobic surface: 562.423  Hydrophilic surface: 54.332
 
 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


MMs03064024
PUBCHEM-ZINC03736562