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PUBCHEM-ZINC02042698

 MMsINC code: MMs02863736
Type: Neutral
Formula: C12H29N3
SMILES:   N(CCCC(NCCCN)C)(CC)CC
InChI:   InChI=1/C12H29N3/c1-4-15(5-2)11-6-8-12(3)14-10-7-9-13/h12,14H,4-11,13H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=6.95837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.385 g/mol  logS: -0.53367  SlogP: 1.4353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594091  Sterimol/B1: 2.38901  Sterimol/B2: 3.20971  Sterimol/B3: 3.44463
  Sterimol/B4: 8.40133  Sterimol/L: 15.2756 
 
 Surface and Volume Properties
  Accessible surface: 534.059  Positive charged surface: 441.591  Negative charged surface: 92.4676  Volume: 259.75
  Hydrophobic surface: 388.287  Hydrophilic surface: 145.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02863737
PUBCHEM-ZINC02042698