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IBS-ZINC05347070

 MMsINC code: MMs01942314
Type: Ionized
Formula: C16H28N5O+
SMILES:   OCCCNc1ncnc2n(CCC[NH+](C)C)c(C)c(c12)C
InChI:   InChI=1/C16H27N5O/c1-12-13(2)21(9-6-8-20(3)4)16-14(12)15(18-11-19-16)17-7-5-10-22/h11,22H,5-10H2,1-4H3,(H,17,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.434 g/mol  logS: -2.36479  SlogP: 0.64344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424952  Sterimol/B1: 2.74987  Sterimol/B2: 2.85764  Sterimol/B3: 3.89775
  Sterimol/B4: 7.33509  Sterimol/L: 18.9554 
 
 Surface and Volume Properties
  Accessible surface: 612.34  Positive charged surface: 513.602  Negative charged surface: 93.3625  Volume: 323.625
  Hydrophobic surface: 440.559  Hydrophilic surface: 171.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01942313
IBS-ZINC05347070