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ENAMINE-ZINC02643987

 MMsINC code: MMs01270780
Type: Ionized
Formula: C8H17N2O+
SMILES:   O=C(NCCC)C1[NH2+]CCC1
InChI:   InChI=1/C8H16N2O/c1-2-5-10-8(11)7-4-3-6-9-7/h7,9H,2-6H2,1H3,(H,10,11)/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: -0.58702  SlogP: -0.7616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080279  Sterimol/B1: 2.90719  Sterimol/B2: 3.2899  Sterimol/B3: 3.44391
  Sterimol/B4: 3.66733  Sterimol/L: 12.8723 
 
 Surface and Volume Properties
  Accessible surface: 388.683  Positive charged surface: 322.179  Negative charged surface: 66.5042  Volume: 174
  Hydrophobic surface: 279.139  Hydrophilic surface: 109.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01270779
ENAMINE-ZINC02643987