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KEYORGANICS-ZINC04087981

 MMsINC code: MMs02121687
Type: Neutral
Formula: C14H25N3
SMILES:   n1c(cc(nc1C(C)C)NCCCCCC)C
InChI:   InChI=1/C14H25N3/c1-5-6-7-8-9-15-13-10-12(4)16-14(17-13)11(2)3/h10-11H,5-9H2,1-4H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=4.99246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.375 g/mol  logS: -3.17932  SlogP: 3.90062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338142  Sterimol/B1: 3.40371  Sterimol/B2: 3.62359  Sterimol/B3: 3.62435
  Sterimol/B4: 5.68097  Sterimol/L: 17.7252 
 
 Surface and Volume Properties
  Accessible surface: 555.786  Positive charged surface: 427.736  Negative charged surface: 128.051  Volume: 271.5
  Hydrophobic surface: 444.304  Hydrophilic surface: 111.482
 
 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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Ions/Tautomers related molecules: no related molecules available.