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NCID-ZINC01594854

MMsINC code: MMs02249194

Type: Ionized
Formula: C17H16NO+
SMILES:   O=C(C([NH3+])C)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C17H15NO/c1-11(18)17(19)16-10-12-6-2-3-7-13(12)14-8-4-5-9-15(14)16/h2-11H,18H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.321 g/mol  logS: -5.43973  SlogP: 2.8061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793076  Sterimol/B1: 2.11835  Sterimol/B2: 4.44797  Sterimol/B3: 5.12911
  Sterimol/B4: 6.62923  Sterimol/L: 13.0682 
 
 Surface and Volume Properties
  Accessible surface: 477.202  Positive charged surface: 273.458  Negative charged surface: 183.79  Volume: 259.625
  Hydrophobic surface: 370.037  Hydrophilic surface: 107.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs02249193
NCID-ZINC01594854