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CHEMSTAR-ZINC04120498

 MMsINC code: MMs01106629
Type: Neutral
Formula: C23H28N4O5
SMILES:   O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(N2CCN(CC2)C(=O)CCC)cc
1
InChI:   InChI=1/C23H28N4O5/c1-3-5-22(28)26-14-12-25(13-15-26)19-9-7-18(8-10-19)24-23(29)17-6-11-21(32-4-2)20(16-17)27(30)31/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.5 g/mol  logS: -5.38987  SlogP: 3.6945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253279  Sterimol/B1: 2.3337  Sterimol/B2: 2.4051  Sterimol/B3: 5.36335
  Sterimol/B4: 7.18526  Sterimol/L: 24.6516 
 
 Surface and Volume Properties
  Accessible surface: 750.697  Positive charged surface: 488.61  Negative charged surface: 262.088  Volume: 415.375
  Hydrophobic surface: 547.759  Hydrophilic surface: 202.938
 
 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.