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CHEMBRIDGE-ZINC02840824

 MMsINC code: MMs00724380
Type: Neutral
Formula: C20H24N4O4
SMILES:   O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C20H24N4O4/c1-3-28-19-9-4-15(14-18(19)24(26)27)20(25)21-16-5-7-17(8-6-16)23-12-10-22(2)11-13-23/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -4.49683  SlogP: 2.9976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165936  Sterimol/B1: 2.51895  Sterimol/B2: 2.92156  Sterimol/B3: 3.49349
  Sterimol/B4: 6.66923  Sterimol/L: 22.0294 
 
 Surface and Volume Properties
  Accessible surface: 665.443  Positive charged surface: 447.808  Negative charged surface: 217.635  Volume: 362.25
  Hydrophobic surface: 515.457  Hydrophilic surface: 149.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00724381
CHEMBRIDGE-ZINC02840824