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PUBCHEM-ZINC03718380

 MMsINC code: MMs03055957
Type: Ionized
Formula: C25H29FN2O+2
SMILES:   Fc1cc(ccc1)C([NH+]1CCC[NH2+]CC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C25H27FN2O/c26-23-11-4-9-21(17-23)25(28-15-6-13-27-14-16-28)22-10-5-12-24(18-22)29-19-20-7-2-1-3-8-20/h1-5,7-12,17-18,25,27H,6,13-16,19H2/p+2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.518 g/mol  logS: -5.20626  SlogP: 2.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118033  Sterimol/B1: 2.2393  Sterimol/B2: 5.02979  Sterimol/B3: 6.96045
  Sterimol/B4: 7.44303  Sterimol/L: 17.0019 
 
 Surface and Volume Properties
  Accessible surface: 703.356  Positive charged surface: 471.614  Negative charged surface: 231.742  Volume: 408.5
  Hydrophobic surface: 636.151  Hydrophilic surface: 67.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03055956
PUBCHEM-ZINC03718380