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PUBCHEM-ZINC06025982

 MMsINC code: MMs03500908
Type: Ionized
Formula: C19H26N3+
SMILES:   [NH+]1(CCNCC1)C(c1ccc(cc1)C(C)C)c1cccnc1
InChI:   InChI=1/C19H25N3/c1-15(2)16-5-7-17(8-6-16)19(18-4-3-9-21-14-18)22-12-10-20-11-13-22/h3-9,14-15,19-20H,10-13H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -3.16184  SlogP: 1.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121047  Sterimol/B1: 3.4815  Sterimol/B2: 4.13915  Sterimol/B3: 4.22787
  Sterimol/B4: 8.13523  Sterimol/L: 14.6148 
 
 Surface and Volume Properties
  Accessible surface: 575.743  Positive charged surface: 443.796  Negative charged surface: 131.947  Volume: 324.125
  Hydrophobic surface: 479.469  Hydrophilic surface: 96.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03500907
PUBCHEM-ZINC06025982