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ACROSORGANICS-ZINC02556737

 MMsINC code: MMs00014224
Type: Ionized
Formula: C7H17N2O+
SMILES:   O(CC[NH+]1CCNCC1)C
InChI:   InChI=1/C7H16N2O/c1-10-7-6-9-4-2-8-3-5-9/h8H,2-7H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.226 g/mol  logS: 0.47754  SlogP: -1.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218929  Sterimol/B1: 2.64573  Sterimol/B2: 2.97583  Sterimol/B3: 4.27457
  Sterimol/B4: 4.45493  Sterimol/L: 10.6658 
 
 Surface and Volume Properties
  Accessible surface: 361.019  Positive charged surface: 346.624  Negative charged surface: 14.3945  Volume: 162.875
  Hydrophobic surface: 307.273  Hydrophilic surface: 53.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00014223
ACROSORGANICS-ZINC02556737