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PUBCHEM-ZINC03874176

 MMsINC code: MMs03082164
Type: Neutral
Formula: C12H20N2
SMILES:   N(CCCCNCC=C=C)CC=C=C
InChI:   InChI=1/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.04542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.306 g/mol  logS: -0.92122  SlogP: 1.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308344  Sterimol/B1: 2.45986  Sterimol/B2: 2.59571  Sterimol/B3: 2.79826
  Sterimol/B4: 4.32174  Sterimol/L: 19.2717 
 
 Surface and Volume Properties
  Accessible surface: 525.828  Positive charged surface: 357.151  Negative charged surface: 168.677  Volume: 233.5
  Hydrophobic surface: 363.681  Hydrophilic surface: 162.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03082165
PUBCHEM-ZINC03874176