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PUBCHEM-ZINC06036510

 MMsINC code: MMs03506363
Type: Ionized
Formula: C18H22FN2O2+
SMILES:   FCC([NH2+]CC(O)COc1c2c3c([nH]c2ccc1)cccc3)C
InChI:   InChI=1/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3/p+1/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.384 g/mol  logS: -3.76275  SlogP: 1.9822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0282214  Sterimol/B1: 2.28738  Sterimol/B2: 4.28854  Sterimol/B3: 5.59323
  Sterimol/B4: 6.03999  Sterimol/L: 16.7919 
 
 Surface and Volume Properties
  Accessible surface: 579.847  Positive charged surface: 368.626  Negative charged surface: 201.078  Volume: 312.625
  Hydrophobic surface: 462.158  Hydrophilic surface: 117.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03506362
PUBCHEM-ZINC06036510