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PUBCHEM-ZINC04626658

 MMsINC code: MMs03142910
Type: Ionized
Formula: C16H19N2+
SMILES:   [NH2+](C)C1Cc2c(N(c3c1cccc3)C)cccc2
InChI:   InChI=1/C16H18N2/c1-17-14-11-12-7-3-5-9-15(12)18(2)16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -3.03613  SlogP: 2.34037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139442  Sterimol/B1: 2.25596  Sterimol/B2: 2.48174  Sterimol/B3: 4.3011
  Sterimol/B4: 8.39912  Sterimol/L: 12.6537 
 
 Surface and Volume Properties
  Accessible surface: 460.448  Positive charged surface: 326.368  Negative charged surface: 134.08  Volume: 257.625
  Hydrophobic surface: 420.013  Hydrophilic surface: 40.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03142909
PUBCHEM-ZINC04626658