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OAKWOOD-ZINC02522722

 MMsINC code: MMs02544256
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(N(CC)C1CCNC1)C
InChI:   InChI=1/C8H16N2O/c1-3-10(7(2)11)8-4-5-9-6-8/h8-9H,3-6H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.10924  SlogP: 0.2167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246383  Sterimol/B1: 2.18184  Sterimol/B2: 2.6458  Sterimol/B3: 4.16808
  Sterimol/B4: 5.52258  Sterimol/L: 9.93715 
 
 Surface and Volume Properties
  Accessible surface: 348.278  Positive charged surface: 278.69  Negative charged surface: 69.5884  Volume: 167.5
  Hydrophobic surface: 289.996  Hydrophilic surface: 58.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02544257
OAKWOOD-ZINC02522722