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CHEMBRIDGE-ZINC02871285

 MMsINC code: MMs00730300
Type: Neutral
Formula: C15H28N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N(CCCC)CCCC
InChI:   InChI=1/C15H27N5/c1-5-7-9-20(10-8-6-2)14(16)19-15-17-12(3)11-13(4)18-15/h11H,5-10H2,1-4H3,(H2,16,17,18,19)/p+1

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Potential Energy
Epot(MMFF94)=-81.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.424 g/mol  logS: -3.71835  SlogP: 1.52264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736175  Sterimol/B1: 2.25365  Sterimol/B2: 2.50892  Sterimol/B3: 4.27777
  Sterimol/B4: 10.8038  Sterimol/L: 14.9833 
 
 Surface and Volume Properties
  Accessible surface: 604.433  Positive charged surface: 462.853  Negative charged surface: 141.581  Volume: 309
  Hydrophobic surface: 494.732  Hydrophilic surface: 109.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00730301
CHEMBRIDGE-ZINC02871285