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APOLLO-ZINC01733260

 MMsINC code: MMs00049933
Type: Neutral
Formula: C8H18N2
SMILES:   NCCCN1CCCCC1
InChI:   InChI=1/C8H18N2/c9-5-4-8-10-6-2-1-3-7-10/h1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.34917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.13571  SlogP: 0.8211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862308  Sterimol/B1: 2.92331  Sterimol/B2: 3.20674  Sterimol/B3: 3.45828
  Sterimol/B4: 4.19144  Sterimol/L: 12.2111 
 
 Surface and Volume Properties
  Accessible surface: 370.587  Positive charged surface: 325.592  Negative charged surface: 44.9948  Volume: 166.75
  Hydrophobic surface: 300.934  Hydrophilic surface: 69.653
 
 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


MMs00049934
APOLLO-ZINC01733260