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PUBCHEM-ZINC05735730

 MMsINC code: MMs03365651
Type: Ionized
Formula: C10H24N2+2
SMILES:   [NH3+]C1CC(CCC1C)C([NH3+])(C)C
InChI:   InChI=1/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3/p+2/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.81292  SlogP: 0.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21377  Sterimol/B1: 2.35215  Sterimol/B2: 3.3206  Sterimol/B3: 4.51195
  Sterimol/B4: 4.9233  Sterimol/L: 10.6417 
 
 Surface and Volume Properties
  Accessible surface: 391.076  Positive charged surface: 331.666  Negative charged surface: 59.4106  Volume: 205.625
  Hydrophobic surface: 236.977  Hydrophilic surface: 154.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03365650
PUBCHEM-ZINC05735730