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PUBCHEM-ZINC02181871

 MMsINC code: MMs02882407
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(Cc1ccccc1)c1ccc2c(cccc2)c1CNCCNCC(O)C
InChI:   InChI=1/C23H28N2O2/c1-18(26)15-24-13-14-25-16-22-21-10-6-5-9-20(21)11-12-23(22)27-17-19-7-3-2-4-8-19/h2-12,18,24-26H,13-17H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.71315  SlogP: 4.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679983  Sterimol/B1: 2.66127  Sterimol/B2: 4.46023  Sterimol/B3: 7.11643
  Sterimol/B4: 8.77526  Sterimol/L: 16.9742 
 
 Surface and Volume Properties
  Accessible surface: 720.045  Positive charged surface: 468  Negative charged surface: 239.641  Volume: 381.375
  Hydrophobic surface: 615.519  Hydrophilic surface: 104.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02882408
PUBCHEM-ZINC02181871