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ENAMINE-ZINC06269458

 MMsINC code: MMs01660407
Type: Neutral
Formula: C17H18N4O4
SMILES:   Oc1ccccc1N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)N
InChI:   InChI=1/C17H18N4O4/c18-17(23)12-5-6-13(15(11-12)21(24)25)19-7-9-20(10-8-19)14-3-1-2-4-16(14)22/h1-6,11,22H,7-10H2,(H2,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.355 g/mol  logS: -3.86328  SlogP: 1.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432625  Sterimol/B1: 3.55398  Sterimol/B2: 3.6289  Sterimol/B3: 4.33436
  Sterimol/B4: 5.58843  Sterimol/L: 17.7924 
 
 Surface and Volume Properties
  Accessible surface: 562.855  Positive charged surface: 334.479  Negative charged surface: 228.377  Volume: 307.625
  Hydrophobic surface: 326.876  Hydrophilic surface: 235.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.