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APOLLO-ZINC01635538

 MMsINC code: MMs00049646
Type: Neutral
Formula: C8H18N2
SMILES:   N1CCN(CC1)CCCC
InChI:   InChI=1/C8H18N2/c1-2-3-6-10-7-4-9-5-8-10/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.44841  SlogP: 0.6917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076359  Sterimol/B1: 2.70567  Sterimol/B2: 3.35545  Sterimol/B3: 3.43948
  Sterimol/B4: 4.2022  Sterimol/L: 12.2306 
 
 Surface and Volume Properties
  Accessible surface: 367.995  Positive charged surface: 326.664  Negative charged surface: 41.3312  Volume: 168.75
  Hydrophobic surface: 310.669  Hydrophilic surface: 57.326
 
 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


MMs00049647
APOLLO-ZINC01635538


MMs00049648
APOLLO-ZINC01635538