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NCID-ZINC01663833

 MMsINC code: MMs02300152
Type: Neutral
Formula: C7H18N2
SMILES:   N(CCCC)CCCN
InChI:   InChI=1/C7H18N2/c1-2-3-6-9-7-4-5-8/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.78305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.29481  SlogP: 0.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389444  Sterimol/B1: 2.2335  Sterimol/B2: 2.38307  Sterimol/B3: 2.47845
  Sterimol/B4: 3.00475  Sterimol/L: 14.3764 
 
 Surface and Volume Properties
  Accessible surface: 385.185  Positive charged surface: 329.4  Negative charged surface: 55.7851  Volume: 161.875
  Hydrophobic surface: 275.298  Hydrophilic surface: 109.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02300153
NCID-ZINC01663833