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NCID-ZINC01604117

 MMsINC code: MMs02256639
Type: Ionized
Formula: C11H25N2+
SMILES:   [NH+](CC)(CC)C\C=C/N(CC)CC
InChI:   InChI=1/C11H24N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h9-10H,5-8,11H2,1-4H3/p+1/b10-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.335 g/mol  logS: -0.94334  SlogP: 0.7666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905919  Sterimol/B1: 2.69255  Sterimol/B2: 2.70474  Sterimol/B3: 3.64048
  Sterimol/B4: 5.88783  Sterimol/L: 12.9997 
 
 Surface and Volume Properties
  Accessible surface: 445.927  Positive charged surface: 350.04  Negative charged surface: 95.8869  Volume: 235
  Hydrophobic surface: 327.522  Hydrophilic surface: 118.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02256634
NCID-ZINC01604117