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PUBCHEM-ZINC06870709

 MMsINC code: MMs03884370
Type: Ionized
Formula: C19H25N2+
SMILES:   [NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)C(CC)C
InChI:   InChI=1/C19H24N2/c1-4-14(3)20-13-15-10-11-19-17(12-15)16-8-6-7-9-18(16)21(19)5-2/h6-12,14,20H,4-5,13H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -4.31498  SlogP: 4.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663356  Sterimol/B1: 2.35801  Sterimol/B2: 3.47212  Sterimol/B3: 5.03683
  Sterimol/B4: 7.17845  Sterimol/L: 15.3087 
 
 Surface and Volume Properties
  Accessible surface: 583.451  Positive charged surface: 379.787  Negative charged surface: 190.904  Volume: 312.875
  Hydrophobic surface: 506.411  Hydrophilic surface: 77.04
 
 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:


MMs03884369
PUBCHEM-ZINC06870709