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PUBCHEM-ZINC06268602

 MMsINC code: MMs03649420
Type: Ionized
Formula: C15H20N3O+
SMILES:   o1cccc1C([NH+]1CCNCC1)c1ncccc1C
InChI:   InChI=1/C15H19N3O/c1-12-4-2-6-17-14(12)15(13-5-3-11-19-13)18-9-7-16-8-10-18/h2-6,11,15-16H,7-10H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -1.72244  SlogP: 0.65602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250433  Sterimol/B1: 2.30697  Sterimol/B2: 4.74899  Sterimol/B3: 5.74828
  Sterimol/B4: 6.37715  Sterimol/L: 11.9418 
 
 Surface and Volume Properties
  Accessible surface: 490.83  Positive charged surface: 358.913  Negative charged surface: 131.917  Volume: 269.125
  Hydrophobic surface: 442.41  Hydrophilic surface: 48.42
 
 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:


MMs03649419
PUBCHEM-ZINC06268602