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PUBCHEM-ZINC06350849

MMsINC code: MMs03680806

Type: Ionized
Formula: C17H23N4O5-
SMILES:   O=C([O-])C(NC(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)C(CC)C
InChI:   InChI=1/C17H24N4O5/c1-3-12(2)15(16(22)23)18-17(24)20-10-8-19(9-11-20)13-4-6-14(7-5-13)21(25)26/h4-7,12,15H,3,8-11H2,1-2H3,(H,18,24)(H,22,23)/p-1/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.2929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.394 g/mol  logS: -3.66142  SlogP: 0.591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058944  Sterimol/B1: 2.36374  Sterimol/B2: 2.99883  Sterimol/B3: 4.91396
  Sterimol/B4: 6.6235  Sterimol/L: 19.3153 
 
 Surface and Volume Properties
  Accessible surface: 620.695  Positive charged surface: 361.6  Negative charged surface: 259.095  Volume: 339.625
  Hydrophobic surface: 385.6  Hydrophilic surface: 235.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs03680805
PUBCHEM-ZINC06350849