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PUBCHEM-ZINC06199865

 MMsINC code: MMs03607328
Type: Neutral
Formula: C11H22N2
SMILES:   N1CCC(C)C1C1CCCN(C1)C
InChI:   InChI=1/C11H22N2/c1-9-5-6-12-11(9)10-4-3-7-13(2)8-10/h9-12H,3-8H2,1-2H3/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -0.63823  SlogP: 1.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130074  Sterimol/B1: 2.29142  Sterimol/B2: 2.526  Sterimol/B3: 4.00729
  Sterimol/B4: 6.0972  Sterimol/L: 11.4114 
 
 Surface and Volume Properties
  Accessible surface: 403.102  Positive charged surface: 358.149  Negative charged surface: 44.9529  Volume: 207.125
  Hydrophobic surface: 362.208  Hydrophilic surface: 40.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03607329
PUBCHEM-ZINC06199865