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ACROSORGANICS-ZINC01577585

 MMsINC code: MMs00009466
Type: Ionized
Formula: C5H13N2+
SMILES:   [NH2+]1CCCNCC1
InChI:   InChI=1/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.173 g/mol  logS: 0.54936  SlogP: -1.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278635  Sterimol/B1: 2.56441  Sterimol/B2: 2.97326  Sterimol/B3: 3.53659
  Sterimol/B4: 4.02342  Sterimol/L: 8.02289 
 
 Surface and Volume Properties
  Accessible surface: 279.922  Positive charged surface: 268.124  Negative charged surface: 11.7973  Volume: 116.625
  Hydrophobic surface: 200.399  Hydrophilic surface: 79.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00009464
ACROSORGANICS-ZINC01577585