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OAKWOOD-ZINC04298641

 MMsINC code: MMs02552305
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(NC1CCCNC1)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)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.15019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.29156  SlogP: 0.2646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844318  Sterimol/B1: 2.79272  Sterimol/B2: 3.23517  Sterimol/B3: 3.4341
  Sterimol/B4: 3.89593  Sterimol/L: 12.5748 
 
 Surface and Volume Properties
  Accessible surface: 371.767  Positive charged surface: 301.513  Negative charged surface: 70.2537  Volume: 167.25
  Hydrophobic surface: 281.146  Hydrophilic surface: 90.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02552306
OAKWOOD-ZINC04298641