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NCID-ZINC05179319

 MMsINC code: MMs02445734
Type: Neutral
Formula: C11H24N2+2
SMILES:   [NH3+]CC1C2CC(CC2)C1CCC[NH3+]
InChI:   InChI=1/C11H22N2/c12-5-1-2-10-8-3-4-9(6-8)11(10)7-13/h8-11H,1-7,12-13H2/p+2/t8-,9+,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -1.79013  SlogP: -0.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166423  Sterimol/B1: 2.57391  Sterimol/B2: 2.62086  Sterimol/B3: 4.53676
  Sterimol/B4: 6.94473  Sterimol/L: 11.8477 
 
 Surface and Volume Properties
  Accessible surface: 419.311  Positive charged surface: 385.08  Negative charged surface: 34.2313  Volume: 213.5
  Hydrophobic surface: 268.851  Hydrophilic surface: 150.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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


MMs02445735
NCID-ZINC05179319