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PUBCHEM-ZINC03690238

 MMsINC code: MMs03043504
Type: Ionized
Formula: C20H25N2+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccc(cc1C)C)cccc2
InChI:   InChI=1/C20H24N2/c1-14-10-11-16(15(2)13-14)20-18(8-5-6-12-21)17-7-3-4-9-19(17)22-20/h3-4,7,9-11,13,22H,5-6,8,12,21H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -5.12334  SlogP: 4.01631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162082  Sterimol/B1: 3.09457  Sterimol/B2: 3.4088  Sterimol/B3: 4.83509
  Sterimol/B4: 9.45547  Sterimol/L: 14.7032 
 
 Surface and Volume Properties
  Accessible surface: 594.039  Positive charged surface: 418.626  Negative charged surface: 171.146  Volume: 325.625
  Hydrophobic surface: 491.897  Hydrophilic surface: 102.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03043503
PUBCHEM-ZINC03690238