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PUBCHEM-ZINC06350893

 MMsINC code: MMs03680857
Type: Neutral
Formula: C17H24N4O5
SMILES:   OC(=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)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.402 g/mol  logS: -3.40097  SlogP: 1.9257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416084  Sterimol/B1: 2.5449  Sterimol/B2: 2.55976  Sterimol/B3: 4.51382
  Sterimol/B4: 6.57488  Sterimol/L: 19.26 
 
 Surface and Volume Properties
  Accessible surface: 614.133  Positive charged surface: 376.229  Negative charged surface: 237.904  Volume: 333.75
  Hydrophobic surface: 379.66  Hydrophilic surface: 234.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03680858
PUBCHEM-ZINC06350893