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TYGER-ZINC04204033

 MMsINC code: MMs03950629
Type: Neutral
Formula: C8H16N2
SMILES:   N1C2C(CCC1)CN(C2)C
InChI:   InChI=1/C8H16N2/c1-10-5-7-3-2-4-9-8(7)6-10/h7-9H,2-6H2,1H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: -0.03292  SlogP: 0.3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138797  Sterimol/B1: 2.714  Sterimol/B2: 3.35387  Sterimol/B3: 3.60487
  Sterimol/B4: 3.78778  Sterimol/L: 10.3061 
 
 Surface and Volume Properties
  Accessible surface: 335.555  Positive charged surface: 306.463  Negative charged surface: 29.0916  Volume: 156
  Hydrophobic surface: 307.057  Hydrophilic surface: 28.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03950630
TYGER-ZINC04204033