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PUBCHEM-ZINC04703202

 MMsINC code: MMs03160874
Type: Neutral
Formula: C16H18N4O4
SMILES:   O=C1N(C)C(=O)NC(N(\N=C\c2ccc(cc2)C(OC)=O)CC)=C1
InChI:   InChI=1/C16H18N4O4/c1-4-20(13-9-14(21)19(2)16(23)18-13)17-10-11-5-7-12(8-6-11)15(22)24-3/h5-10H,4H2,1-3H3,(H,18,23)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.344 g/mol  logS: -3.03885  SlogP: 1.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150429  Sterimol/B1: 2.03896  Sterimol/B2: 2.54463  Sterimol/B3: 3.42127
  Sterimol/B4: 8.18203  Sterimol/L: 17.9129 
 
 Surface and Volume Properties
  Accessible surface: 587.238  Positive charged surface: 392.1  Negative charged surface: 195.138  Volume: 305.625
  Hydrophobic surface: 397.033  Hydrophilic surface: 190.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.