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PUBCHEM-ZINC05933555

 MMsINC code: MMs03451454
Type: Neutral
Formula: C12H22N4O
SMILES:   OCCCNCCNCc1nc(ccc1)CN
InChI:   InChI=1/C12H22N4O/c13-9-11-3-1-4-12(16-11)10-15-7-6-14-5-2-8-17/h1,3-4,14-15,17H,2,5-10,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.335 g/mol  logS: 0.39583  SlogP: 0.1347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392195  Sterimol/B1: 2.21264  Sterimol/B2: 2.46548  Sterimol/B3: 4.22243
  Sterimol/B4: 6.1261  Sterimol/L: 18.2785 
 
 Surface and Volume Properties
  Accessible surface: 551.827  Positive charged surface: 447.158  Negative charged surface: 104.668  Volume: 251.875
  Hydrophobic surface: 372.349  Hydrophilic surface: 179.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03451455
PUBCHEM-ZINC05933555