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ALFAAESAR-ZINC05239875

 MMsINC code: MMs00025775
Type: Neutral
Formula: C7H16N2
SMILES:   N1CCCN(CC1)CC
InChI:   InChI=1/C7H16N2/c1-2-9-6-3-4-8-5-7-9/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: 0.06681  SlogP: 0.3016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168732  Sterimol/B1: 2.54853  Sterimol/B2: 3.57884  Sterimol/B3: 3.61104
  Sterimol/B4: 4.22711  Sterimol/L: 10.3313 
 
 Surface and Volume Properties
  Accessible surface: 326.182  Positive charged surface: 291.225  Negative charged surface: 34.9567  Volume: 148.75
  Hydrophobic surface: 275.749  Hydrophilic surface: 50.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00025776
ALFAAESAR-ZINC05239875