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PUBCHEM-ZINC03955775

 MMsINC code: MMs03085276
Type: Neutral
Formula: C13H20N4
SMILES:   n1cccnc1N1CC2(CCC1)CCNCC2
InChI:   InChI=1/C13H20N4/c1-3-13(4-8-14-9-5-13)11-17(10-1)12-15-6-2-7-16-12/h2,6-7,14H,1,3-5,8-11H2

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Potential Energy
Epot(MMFF94)=61.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.331 g/mol  logS: -1.63948  SlogP: 1.4466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131109  Sterimol/B1: 3.34146  Sterimol/B2: 3.68612  Sterimol/B3: 3.78402
  Sterimol/B4: 5.26731  Sterimol/L: 13.3922 
 
 Surface and Volume Properties
  Accessible surface: 443.941  Positive charged surface: 380.343  Negative charged surface: 63.5979  Volume: 237.75
  Hydrophobic surface: 389.497  Hydrophilic surface: 54.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03085277
PUBCHEM-ZINC03955775