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CHEMBRIDGE-ZINC04983900

 MMsINC code: MMs00819323
Type: Neutral
Formula: C19H27FN4O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)CCCC)cc1N1CCCC1
InChI:   InChI=1/C19H27FN4O3/c1-2-3-6-19(25)23-11-9-22(10-12-23)17-14-16(21-7-4-5-8-21)15(20)13-18(17)24(26)27/h13-14H,2-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.448 g/mol  logS: -4.33228  SlogP: 3.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816477  Sterimol/B1: 3.15521  Sterimol/B2: 4.14481  Sterimol/B3: 4.4338
  Sterimol/B4: 8.33245  Sterimol/L: 17.0205 
 
 Surface and Volume Properties
  Accessible surface: 642.65  Positive charged surface: 455.738  Negative charged surface: 186.912  Volume: 356
  Hydrophobic surface: 495.425  Hydrophilic surface: 147.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.