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ENAMINE-ZINC03373477

 MMsINC code: MMs01403035
Type: Neutral
Formula: C18H19N3O5
SMILES:   o1cccc1CNC(=O)CN1C(=O)C(NC1=O)c1ccc(OCC)cc1
InChI:   InChI=1/C18H19N3O5/c1-2-25-13-7-5-12(6-8-13)16-17(23)21(18(24)20-16)11-15(22)19-10-14-4-3-9-26-14/h3-9,16H,2,10-11H2,1H3,(H,19,22)(H,20,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -3.87202  SlogP: 1.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587294  Sterimol/B1: 2.31052  Sterimol/B2: 3.8972  Sterimol/B3: 3.93363
  Sterimol/B4: 8.71759  Sterimol/L: 18.4944 
 
 Surface and Volume Properties
  Accessible surface: 632.488  Positive charged surface: 384.126  Negative charged surface: 248.363  Volume: 329
  Hydrophobic surface: 435.671  Hydrophilic surface: 196.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.