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CHEMBLOCK-ZINC00083215

 MMsINC code: MMs00495023
Type: Ionized
Formula: C11H28N4+2
SMILES:   [NH+]1(CCN(CC[NH+](CCNCC1)C)C)C
InChI:   InChI=1/C11H26N4/c1-13-6-4-12-5-7-14(2)9-11-15(3)10-8-13/h12H,4-11H2,1-3H3/p+2

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Potential Energy
Epot(MMFF94)=115.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.373 g/mol  logS: 0.84879  SlogP: -3.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289561  Sterimol/B1: 2.25245  Sterimol/B2: 4.39313  Sterimol/B3: 4.78215
  Sterimol/B4: 5.21382  Sterimol/L: 10.9096 
 
 Surface and Volume Properties
  Accessible surface: 432.898  Positive charged surface: 425.078  Negative charged surface: 7.82008  Volume: 252.875
  Hydrophobic surface: 321.234  Hydrophilic surface: 111.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs00495020
CHEMBLOCK-ZINC00083215