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ACROSORGANICS-ZINC00254785

 MMsINC code: MMs00006558
Type: Neutral
Formula: C8H19N3O
SMILES:   O1CCNCCNCCNCC1
InChI:   InChI=1/C8H19N3O/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9-11H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.26 g/mol  logS: 0.81716  SlogP: -1.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221169  Sterimol/B1: 2.42009  Sterimol/B2: 2.44691  Sterimol/B3: 3.29684
  Sterimol/B4: 6.73365  Sterimol/L: 9.15483 
 
 Surface and Volume Properties
  Accessible surface: 360.959  Positive charged surface: 323.148  Negative charged surface: 37.811  Volume: 184.5
  Hydrophobic surface: 299.782  Hydrophilic surface: 61.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00006559
ACROSORGANICS-ZINC00254785