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PUBCHEM-ZINC02019509

MMsINC code: MMs02855136

Type: Ionized
Formula: C15H19N2O+
SMILES:   OC(C([NH2+]Cc1ccncc1)C)c1ccccc1
InChI:   InChI=1/C15H18N2O/c1-12(15(18)14-5-3-2-4-6-14)17-11-13-7-9-16-10-8-13/h2-10,12,15,17-18H,11H2,1H3/p+1/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -1.73542  SlogP: 1.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732576  Sterimol/B1: 2.37753  Sterimol/B2: 2.53065  Sterimol/B3: 4.95431
  Sterimol/B4: 5.04901  Sterimol/L: 15.9272 
 
 Surface and Volume Properties
  Accessible surface: 500.44  Positive charged surface: 350.005  Negative charged surface: 150.435  Volume: 258.375
  Hydrophobic surface: 415.49  Hydrophilic surface: 84.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs02855135
PUBCHEM-ZINC02019509