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OAKWOOD-ZINC02533959

 MMsINC code: MMs02544862
Type: Neutral
Formula: C10H16N2
SMILES:   N(N)c1c(cccc1CC)CC
InChI:   InChI=1/C10H16N2/c1-3-8-6-5-7-9(4-2)10(8)12-11/h5-7,12H,3-4,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -2.43707  SlogP: 2.09694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14369  Sterimol/B1: 2.53955  Sterimol/B2: 3.35909  Sterimol/B3: 3.8384
  Sterimol/B4: 5.8437  Sterimol/L: 11.14 
 
 Surface and Volume Properties
  Accessible surface: 379.993  Positive charged surface: 258.298  Negative charged surface: 121.694  Volume: 186.875
  Hydrophobic surface: 270.096  Hydrophilic surface: 109.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.