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OAKWOOD-ZINC04299172

 MMsINC code: MMs02552748
Type: Neutral
Formula: C8H16N2O
SMILES:   O1CCN(CC1)C1CCNC1
InChI:   InChI=1/C8H16N2O/c1-2-9-7-8(1)10-3-5-11-6-4-10/h8-9H,1-7H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: 0.10254  SlogP: -0.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112302  Sterimol/B1: 2.56162  Sterimol/B2: 2.74938  Sterimol/B3: 3.04071
  Sterimol/B4: 4.81178  Sterimol/L: 10.2304 
 
 Surface and Volume Properties
  Accessible surface: 352.901  Positive charged surface: 323.674  Negative charged surface: 29.2265  Volume: 166.125
  Hydrophobic surface: 306.553  Hydrophilic surface: 46.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02552749
OAKWOOD-ZINC04299172