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OAKWOOD-ZINC02522722

 MMsINC code: MMs02544257
Type: Ionized
Formula: C8H17N2O+
SMILES:   O=C(N(CC)C1CC[NH2+]C1)C
InChI:   InChI=1/C8H16N2O/c1-3-10(7(2)11)8-4-5-9-6-8/h8-9H,3-6H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.31671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: -0.08485  SlogP: -0.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238853  Sterimol/B1: 2.2721  Sterimol/B2: 2.99518  Sterimol/B3: 3.87407
  Sterimol/B4: 6.0715  Sterimol/L: 9.6796 
 
 Surface and Volume Properties
  Accessible surface: 355.381  Positive charged surface: 295.379  Negative charged surface: 60.0018  Volume: 171.75
  Hydrophobic surface: 266.351  Hydrophilic surface: 89.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02544256
OAKWOOD-ZINC02522722