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NCID-ZINC04976414

 MMsINC code: MMs02423287
Type: Neutral
Formula: C12H26N2+2
SMILES:   [NH+](CC1CC=CCC1C[NH+](C)C)(C)C
InChI:   InChI=1/C12H24N2/c1-13(2)9-11-7-5-6-8-12(11)10-14(3)4/h5-6,11-12H,7-10H2,1-4H3/p+2/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: 0.0913  SlogP: -1.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176048  Sterimol/B1: 2.33378  Sterimol/B2: 2.79166  Sterimol/B3: 4.73682
  Sterimol/B4: 6.37329  Sterimol/L: 12.6 
 
 Surface and Volume Properties
  Accessible surface: 456.628  Positive charged surface: 418.878  Negative charged surface: 37.7501  Volume: 241.125
  Hydrophobic surface: 330.735  Hydrophilic surface: 125.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02423288
NCID-ZINC04976414