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APOLLO-ZINC01693399

 MMsINC code: MMs00049832
Type: Neutral
Formula: C9H18N2
SMILES:   N(CCCC)(CCCC)C#N
InChI:   InChI=1/C9H18N2/c1-3-5-7-11(9-10)8-6-4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.81267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -2.01016  SlogP: 2.36968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776921  Sterimol/B1: 2.18262  Sterimol/B2: 2.70022  Sterimol/B3: 3.43883
  Sterimol/B4: 6.4441  Sterimol/L: 13.5226 
 
 Surface and Volume Properties
  Accessible surface: 416.281  Positive charged surface: 300.716  Negative charged surface: 115.565  Volume: 186.75
  Hydrophobic surface: 302.616  Hydrophilic surface: 113.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.