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PUBCHEM-ZINC02037323

 MMsINC code: MMs02861854
Type: Ionized
Formula: C14H19N2+
SMILES:   [NH2+]1CC(CCC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H18N2/c1-2-6-14-13(5-1)12(10-16-14)8-11-4-3-7-15-9-11/h1-2,5-6,10-11,15-16H,3-4,7-9H2/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.08107  SlogP: 1.68377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12596  Sterimol/B1: 2.47665  Sterimol/B2: 2.74509  Sterimol/B3: 4.0671
  Sterimol/B4: 6.40155  Sterimol/L: 13.3066 
 
 Surface and Volume Properties
  Accessible surface: 448.84  Positive charged surface: 335.539  Negative charged surface: 110.727  Volume: 236
  Hydrophobic surface: 355.248  Hydrophilic surface: 93.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02861853
PUBCHEM-ZINC02037323