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PUBCHEM-ZINC06031639

 MMsINC code: MMs03504239
Type: Ionized
Formula: C11H16N+
SMILES:   [NH2+]1C(Cc2c(cccc2)C1C)C
InChI:   InChI=1/C11H15N/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9,12H,7H2,1-2H3/p+1/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.256 g/mol  logS: -1.93928  SlogP: 1.35107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108867  Sterimol/B1: 2.95755  Sterimol/B2: 3.13601  Sterimol/B3: 3.32357
  Sterimol/B4: 5.53722  Sterimol/L: 11.2454 
 
 Surface and Volume Properties
  Accessible surface: 371.074  Positive charged surface: 260.904  Negative charged surface: 110.171  Volume: 184.5
  Hydrophobic surface: 308.549  Hydrophilic surface: 62.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03504238
PUBCHEM-ZINC06031639