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IBS-ZINC05165018

 MMsINC code: MMs01927359
Type: Ionized
Formula: C14H26N7O3+
SMILES:   O(CCCNc1nc(N2CC[NH+](CC2)CC)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C14H25N7O3/c1-3-19-6-8-20(9-7-19)13-11(21(22)23)12(15)17-14(18-13)16-5-4-10-24-2/h3-10H2,1-2H3,(H3,15,16,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.408 g/mol  logS: -2.44094  SlogP: -0.8598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281767  Sterimol/B1: 2.70134  Sterimol/B2: 3.3871  Sterimol/B3: 3.50146
  Sterimol/B4: 7.32525  Sterimol/L: 20.096 
 
 Surface and Volume Properties
  Accessible surface: 627.093  Positive charged surface: 518.528  Negative charged surface: 108.565  Volume: 327.5
  Hydrophobic surface: 386.046  Hydrophilic surface: 241.047
 
 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:


MMs01927358
IBS-ZINC05165018