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PUBCHEM-ZINC06379574

 MMsINC code: MMs03692871
Type: Neutral
Formula: C14H23N5
SMILES:   n1cnc2n(ncc2c1NCC(CCCC)CC)C
InChI:   InChI=1/C14H23N5/c1-4-6-7-11(5-2)8-15-13-12-9-18-19(3)14(12)17-10-16-13/h9-11H,4-8H2,1-3H3,(H,15,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=40.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.373 g/mol  logS: -4.12832  SlogP: 3.3508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587829  Sterimol/B1: 2.43604  Sterimol/B2: 3.63182  Sterimol/B3: 5.17396
  Sterimol/B4: 5.21192  Sterimol/L: 17.8771 
 
 Surface and Volume Properties
  Accessible surface: 543.557  Positive charged surface: 435.324  Negative charged surface: 101.971  Volume: 277.125
  Hydrophobic surface: 411.79  Hydrophilic surface: 131.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.