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PUBCHEM-ZINC06923187

 MMsINC code: MMs03903497
Type: Neutral
Formula: C21H26N4O5
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)cc1
InChI:   InChI=1/C21H26N4O5/c26-21(22-15-19(20-4-3-11-30-20)23-7-1-2-8-23)16-5-6-17(18(14-16)25(27)28)24-9-12-29-13-10-24/h3-6,11,14,19H,1-2,7-10,12-13,15H2,(H,22,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.462 g/mol  logS: -4.50987  SlogP: 2.6868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570873  Sterimol/B1: 3.04992  Sterimol/B2: 3.72117  Sterimol/B3: 4.8728
  Sterimol/B4: 7.10631  Sterimol/L: 18.3479 
 
 Surface and Volume Properties
  Accessible surface: 674.477  Positive charged surface: 441.655  Negative charged surface: 232.822  Volume: 384.375
  Hydrophobic surface: 540.408  Hydrophilic surface: 134.069
 
 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


MMs03903498
PUBCHEM-ZINC06923187