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OAKWOOD-ZINC04298640

 MMsINC code: MMs02552304
Type: Ionized
Formula: C8H17N2O+
SMILES:   O=C(NC1CCC[NH2+]C1)CC
InChI:   InChI=1/C8H16N2O/c1-2-8(11)10-7-4-3-5-9-6-7/h7,9H,2-6H2,1H3,(H,10,11)/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.47522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: -0.26717  SlogP: -0.7616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071484  Sterimol/B1: 2.8183  Sterimol/B2: 3.09679  Sterimol/B3: 3.22029
  Sterimol/B4: 4.1086  Sterimol/L: 12.678 
 
 Surface and Volume Properties
  Accessible surface: 380.172  Positive charged surface: 320.806  Negative charged surface: 59.3661  Volume: 172.75
  Hydrophobic surface: 263.177  Hydrophilic surface: 116.995
 
 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:


MMs02552303
OAKWOOD-ZINC04298640