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NCID-ZINC05104890

 MMsINC code: MMs02441173
Type: Ionized
Formula: C10H24N2+2
SMILES:   [N+](C)(C)(C)C1CCCCC1[NH2+]C
InChI:   InChI=1/C10H23N2/c1-11-9-7-5-6-8-10(9)12(2,3)4/h9-11H,5-8H2,1-4H3/q+1/p+1/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.05652  SlogP: 0.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294503  Sterimol/B1: 2.00495  Sterimol/B2: 3.22317  Sterimol/B3: 3.96021
  Sterimol/B4: 7.20561  Sterimol/L: 10.2219 
 
 Surface and Volume Properties
  Accessible surface: 386.993  Positive charged surface: 363.818  Negative charged surface: 23.175  Volume: 210.75
  Hydrophobic surface: 302.359  Hydrophilic surface: 84.634
 
 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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Parent related molecule:


MMs02441172
NCID-ZINC05104890