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PUBCHEM-ZINC05807591

 MMsINC code: MMs03393760
Type: Ionized
Formula: C17H29N4O+
SMILES:   o1c2ncnc(NC(CCC[NH+](CC)CC)C)c2c(C)c1C
InChI:   InChI=1/C17H28N4O/c1-6-21(7-2)10-8-9-12(3)20-16-15-13(4)14(5)22-17(15)19-11-18-16/h11-12H,6-10H2,1-5H3,(H,18,19,20)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=13.3498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.446 g/mol  logS: -4.33782  SlogP: 2.34494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118845  Sterimol/B1: 2.47451  Sterimol/B2: 3.8929  Sterimol/B3: 4.87255
  Sterimol/B4: 8.83528  Sterimol/L: 16.4708 
 
 Surface and Volume Properties
  Accessible surface: 616.133  Positive charged surface: 454.01  Negative charged surface: 156.119  Volume: 332
  Hydrophobic surface: 453.823  Hydrophilic surface: 162.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03393759
PUBCHEM-ZINC05807591