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PUBCHEM-ZINC04305994

 MMsINC code: MMs03112591
Type: Ionized
Formula: C14H26N7O2+
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N(CC)CC)N1CC[NH+](CC1)CC
InChI:   InChI=1/C14H25N7O2/c1-4-18-7-9-20(10-8-18)13-11(21(22)23)12(15)16-14(17-13)19(5-2)6-3/h4-10H2,1-3H3,(H2,15,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.409 g/mol  logS: -2.8819  SlogP: -0.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636225  Sterimol/B1: 3.19063  Sterimol/B2: 3.68319  Sterimol/B3: 4.96966
  Sterimol/B4: 6.31358  Sterimol/L: 16.7844 
 
 Surface and Volume Properties
  Accessible surface: 572.022  Positive charged surface: 441.298  Negative charged surface: 130.725  Volume: 317.5
  Hydrophobic surface: 326.41  Hydrophilic surface: 245.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03112590
PUBCHEM-ZINC04305994