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PUBCHEM-ZINC04522020

 MMsINC code: MMs03128014
Type: Neutral
Formula: C20H26N4O6
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)Cc1cc(C)c([N+](=O)[O-])cc1)C(OC
)=O
InChI:   InChI=1/C20H26N4O6/c1-13-8-14(6-7-17(13)24(27)28)10-23-11-15(21-12-23)9-16(18(25)29-5)22-19(26)30-20(2,3)4/h6-8,11-12,16H,9-10H2,1-5H3,(H,22,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.45 g/mol  logS: -4.42885  SlogP: 3.02319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058002  Sterimol/B1: 2.82313  Sterimol/B2: 3.25707  Sterimol/B3: 5.24837
  Sterimol/B4: 9.85488  Sterimol/L: 18.7905 
 
 Surface and Volume Properties
  Accessible surface: 719.351  Positive charged surface: 476.635  Negative charged surface: 242.716  Volume: 389
  Hydrophobic surface: 506.454  Hydrophilic surface: 212.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.