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CHEMSTAR-ZINC04120495

 MMsINC code: MMs01106628
Type: Neutral
Formula: C22H26N4O5
SMILES:   O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1
InChI:   InChI=1/C22H26N4O5/c1-3-21(27)25-13-11-24(12-14-25)18-8-6-17(7-9-18)23-22(28)16-5-10-20(31-4-2)19(15-16)26(29)30/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.473 g/mol  logS: -4.87465  SlogP: 3.3044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237852  Sterimol/B1: 2.41696  Sterimol/B2: 3.15752  Sterimol/B3: 5.344
  Sterimol/B4: 6.17648  Sterimol/L: 23.6444 
 
 Surface and Volume Properties
  Accessible surface: 726.865  Positive charged surface: 464.395  Negative charged surface: 262.47  Volume: 397.125
  Hydrophobic surface: 524.155  Hydrophilic surface: 202.71
 
 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: no related molecules available.