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PUBCHEM-ZINC05134092

 MMsINC code: MMs03209010
Type: Neutral
Formula: C7H18N4
SMILES:   N1CCN(C1)CCNCCN
InChI:   InChI=1/C7H18N4/c8-1-2-9-3-5-11-6-4-10-7-11/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.249 g/mol  logS: 1.43199  SlogP: -1.6026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489675  Sterimol/B1: 2.77439  Sterimol/B2: 3.19198  Sterimol/B3: 3.29127
  Sterimol/B4: 3.59633  Sterimol/L: 14.0975 
 
 Surface and Volume Properties
  Accessible surface: 398.587  Positive charged surface: 365.837  Negative charged surface: 32.7494  Volume: 176
  Hydrophobic surface: 266.74  Hydrophilic surface: 131.847
 
 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


MMs03209011
PUBCHEM-ZINC05134092