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ENAMINE-ZINC04867412

 MMsINC code: MMs01560093
Type: Neutral
Formula: C18H20N4O5
SMILES:   O(C(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c(NCC)cc1)CC
InChI:   InChI=1/C18H20N4O5/c1-3-19-15-10-5-12(17(23)27-4-2)11-16(15)21-18(24)20-13-6-8-14(9-7-13)22(25)26/h5-11,19H,3-4H2,1-2H3,(H2,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.381 g/mol  logS: -4.87489  SlogP: 3.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372849  Sterimol/B1: 2.22227  Sterimol/B2: 2.97472  Sterimol/B3: 3.68204
  Sterimol/B4: 12.4451  Sterimol/L: 17.9157 
 
 Surface and Volume Properties
  Accessible surface: 665.417  Positive charged surface: 400.334  Negative charged surface: 265.083  Volume: 337
  Hydrophobic surface: 434.465  Hydrophilic surface: 230.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.