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CHEMBRIDGE-ZINC05027846

 MMsINC code: MMs00828828
Type: Ionized
Formula: C19H29FN5O3+
SMILES:   Fc1cc([N+](=O)[O-])c(N2CC(N(CC2)C(=O)C)C)cc1N1CC[NH+](CC1)CC
InChI:   InChI=1/C19H28FN5O3/c1-4-21-5-7-22(8-6-21)17-12-18(19(25(27)28)11-16(17)20)23-9-10-24(15(3)26)14(2)13-23/h11-12,14H,4-10,13H2,1-3H3/p+1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -3.22445  SlogP: 0.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612942  Sterimol/B1: 3.57455  Sterimol/B2: 3.8408  Sterimol/B3: 4.35039
  Sterimol/B4: 6.79264  Sterimol/L: 19.0737 
 
 Surface and Volume Properties
  Accessible surface: 649.381  Positive charged surface: 463.308  Negative charged surface: 186.073  Volume: 378
  Hydrophobic surface: 473.571  Hydrophilic surface: 175.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00828827
CHEMBRIDGE-ZINC05027846