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PUBCHEM-ZINC05734933

 MMsINC code: MMs03365072
Type: Neutral
Formula: C21H33N5O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CN1CCN(CC1)CCC(CCC=C(C)C)C
InChI:   InChI=1/C21H33N5O4/c1-17(2)5-4-6-18(3)9-10-24-11-13-25(14-12-24)16-20(27)23-22-15-19-7-8-21(30-19)26(28)29/h5,7-8,15,18H,4,6,9-14,16H2,1-3H3,(H,23,27)/b22-15+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -5.98121  SlogP: 3.0281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250753  Sterimol/B1: 3.13653  Sterimol/B2: 3.56899  Sterimol/B3: 3.64886
  Sterimol/B4: 9.26515  Sterimol/L: 23.0184 
 
 Surface and Volume Properties
  Accessible surface: 790.938  Positive charged surface: 535.394  Negative charged surface: 255.544  Volume: 413.875
  Hydrophobic surface: 560.221  Hydrophilic surface: 230.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs03365073
PUBCHEM-ZINC05734933