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CHEMBRIDGE-ZINC04702023

 MMsINC code: MMs00778312
Type: Ionized
Formula: C18H27FN5O3+
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)CC)cc1N1CC[NH+](CC1)C
InChI:   InChI=1/C18H26FN5O3/c1-3-18(25)23-10-8-22(9-11-23)16-13-15(14(19)12-17(16)24(26)27)21-6-4-20(2)5-7-21/h12-13H,3-11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -2.7718  SlogP: 0.1272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482956  Sterimol/B1: 2.51829  Sterimol/B2: 3.07302  Sterimol/B3: 4.46911
  Sterimol/B4: 7.68693  Sterimol/L: 19.1769 
 
 Surface and Volume Properties
  Accessible surface: 632.839  Positive charged surface: 478.646  Negative charged surface: 154.193  Volume: 360
  Hydrophobic surface: 445.967  Hydrophilic surface: 186.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00778311
CHEMBRIDGE-ZINC04702023