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PUBCHEM-ZINC06044831

 MMsINC code: MMs03511280
Type: Ionized
Formula: C11H17N2+
SMILES:   [NH2+]1CC(CC1c1nc(ccc1)C)C
InChI:   InChI=1/C11H16N2/c1-8-6-11(12-7-8)10-5-3-4-9(2)13-10/h3-5,8,11-12H,6-7H2,1-2H3/p+1/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -1.06331  SlogP: 1.12982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160624  Sterimol/B1: 2.29366  Sterimol/B2: 3.21391  Sterimol/B3: 4.07337
  Sterimol/B4: 6.21799  Sterimol/L: 11.5853 
 
 Surface and Volume Properties
  Accessible surface: 408.825  Positive charged surface: 312.648  Negative charged surface: 96.1775  Volume: 196.875
  Hydrophobic surface: 351.078  Hydrophilic surface: 57.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03511279
PUBCHEM-ZINC06044831