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PUBCHEM-ZINC05392914

 MMsINC code: MMs03256062
Type: Ionized
Formula: C19H25N2+
SMILES:   [NH+]1(CC(CC2C1Cc1c3c2cccc3n(c1)CC=C)C)C
InChI:   InChI=1/C19H24N2/c1-4-8-21-12-14-10-18-16(9-13(2)11-20(18)3)15-6-5-7-17(21)19(14)15/h4-7,12-13,16,18H,1,8-11H2,2-3H3/p+1/t13-,16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -2.78613  SlogP: 2.65647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103819  Sterimol/B1: 2.44116  Sterimol/B2: 4.46032  Sterimol/B3: 4.87607
  Sterimol/B4: 5.94025  Sterimol/L: 15.0446 
 
 Surface and Volume Properties
  Accessible surface: 540.612  Positive charged surface: 392.618  Negative charged surface: 144.882  Volume: 308.875
  Hydrophobic surface: 415.941  Hydrophilic surface: 124.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03256061
PUBCHEM-ZINC05392914