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ENAMINE-ZINC02638305

 MMsINC code: MMs01267151
Type: Tautomer
Formula: C12H20N4
SMILES:   n1ccn(c1)CCC\N=C/1\NCCCCC\1
InChI:   InChI=1/C12H20N4/c1-2-5-12(14-6-3-1)15-7-4-9-16-10-8-13-11-16/h8,10-11H,1-7,9H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=52.8422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.32 g/mol  logS: -0.98829  SlogP: 2.1017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102177  Sterimol/B1: 2.70246  Sterimol/B2: 3.0908  Sterimol/B3: 4.52639
  Sterimol/B4: 4.62485  Sterimol/L: 14.8507 
 
 Surface and Volume Properties
  Accessible surface: 473.014  Positive charged surface: 388.524  Negative charged surface: 84.4895  Volume: 232.875
  Hydrophobic surface: 383.562  Hydrophilic surface: 89.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01267150
ENAMINE-ZINC02638305