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NANOSIN-ZINC04419950

 MMsINC code: MMs02206438
Type: Neutral
Formula: C26H26N4O7
SMILES:   O(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(cc1)CCC(=O)N1CC
N(CC1)c1ccccc1OC
InChI:   InChI=1/C26H26N4O7/c1-36-25-5-3-2-4-24(25)27-12-14-28(15-13-27)26(31)11-8-19-6-9-22(10-7-19)37-23-17-20(29(32)33)16-21(18-23)30(34)35/h2-7,9-10,16-18H,8,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.515 g/mol  logS: -6.65255  SlogP: 4.58527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565378  Sterimol/B1: 2.28238  Sterimol/B2: 5.73566  Sterimol/B3: 6.14615
  Sterimol/B4: 6.1919  Sterimol/L: 22.0716 
 
 Surface and Volume Properties
  Accessible surface: 813.318  Positive charged surface: 468.956  Negative charged surface: 344.363  Volume: 457
  Hydrophobic surface: 603.464  Hydrophilic surface: 209.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.