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PUBCHEM-ZINC05312055

 MMsINC code: MMs03237477
Type: Ionized
Formula: C15H23N2+
SMILES:   [NH+]1(CCCC1)C1CCN(c2c1cccc2)CC
InChI:   InChI=1/C15H22N2/c1-2-16-12-9-15(17-10-5-6-11-17)13-7-3-4-8-14(13)16/h3-4,7-8,15H,2,5-6,9-12H2,1H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.363 g/mol  logS: -2.38955  SlogP: 1.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210993  Sterimol/B1: 2.24581  Sterimol/B2: 2.61222  Sterimol/B3: 5.39424
  Sterimol/B4: 7.70193  Sterimol/L: 11.9716 
 
 Surface and Volume Properties
  Accessible surface: 461.924  Positive charged surface: 361.287  Negative charged surface: 100.637  Volume: 258.375
  Hydrophobic surface: 408.938  Hydrophilic surface: 52.986
 
 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:


MMs03237476
PUBCHEM-ZINC05312055