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PUBCHEM-ZINC00968310

 MMsINC code: MMs02746123
Type: Ionized
Formula: C17H20N3+
SMILES:   [NH+]1(CC2N(CC1)c1ncccc1Cc1c2cccc1)C
InChI:   InChI=1/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -2.31308  SlogP: 1.15727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1876  Sterimol/B1: 2.74315  Sterimol/B2: 4.42905  Sterimol/B3: 5.37778
  Sterimol/B4: 6.39361  Sterimol/L: 12.0244 
 
 Surface and Volume Properties
  Accessible surface: 491.457  Positive charged surface: 378.86  Negative charged surface: 112.597  Volume: 278.25
  Hydrophobic surface: 430.607  Hydrophilic surface: 60.85
 
 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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Parent related molecule:


MMs02746122
PUBCHEM-ZINC00968310