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PUBCHEM-ZINC05189438

 MMsINC code: MMs03221965
Type: Neutral
Formula: C8H19N3
SMILES:   N(CCN1CCCC1)CCN
InChI:   InChI=1/C8H19N3/c9-3-4-10-5-8-11-6-1-2-7-11/h10H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.261 g/mol  logS: 0.50089  SlogP: -0.3695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043606  Sterimol/B1: 2.17025  Sterimol/B2: 2.80629  Sterimol/B3: 2.97639
  Sterimol/B4: 4.6309  Sterimol/L: 14.0641 
 
 Surface and Volume Properties
  Accessible surface: 406.699  Positive charged surface: 362.217  Negative charged surface: 44.4827  Volume: 181.5
  Hydrophobic surface: 316.088  Hydrophilic surface: 90.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03221966
PUBCHEM-ZINC05189438