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PUBCHEM-ZINC06614874

 MMsINC code: MMs03820053
Type: Neutral
Formula: C11H16N2
SMILES:   n1cc(C)c(cc1)C1NCC(C1)C
InChI:   InChI=1/C11H16N2/c1-8-5-11(13-6-8)10-3-4-12-7-9(10)2/h3-4,7-8,11,13H,5-6H2,1-2H3/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -0.78186  SlogP: 2.15602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141962  Sterimol/B1: 1.969  Sterimol/B2: 3.40087  Sterimol/B3: 3.63714
  Sterimol/B4: 6.71135  Sterimol/L: 11.669 
 
 Surface and Volume Properties
  Accessible surface: 385.045  Positive charged surface: 296.25  Negative charged surface: 88.7947  Volume: 192.375
  Hydrophobic surface: 330.663  Hydrophilic surface: 54.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03820054
PUBCHEM-ZINC06614874