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CHEMBRIDGE-ZINC05027845

 MMsINC code: MMs00828825
Type: Neutral
Formula: C19H28FN5O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CC(N(CC2)C(=O)C)C)cc1N1CCN(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/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -3.24884  SlogP: 1.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133949  Sterimol/B1: 2.93994  Sterimol/B2: 4.00754  Sterimol/B3: 4.5852
  Sterimol/B4: 9.60826  Sterimol/L: 15.1381 
 
 Surface and Volume Properties
  Accessible surface: 640.322  Positive charged surface: 448.514  Negative charged surface: 191.808  Volume: 365.875
  Hydrophobic surface: 489.526  Hydrophilic surface: 150.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00828826
CHEMBRIDGE-ZINC05027845