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ENAMINE-ZINC04485154

 MMsINC code: MMs01541345
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)c1cc(n(CCOC)c1C)C
InChI:   InChI=1/C19H21N3O4/c1-13-10-15(14(2)22(13)8-9-25-3)17(23)12-26-19(24)16-11-21-7-5-4-6-18(21)20-16/h4-7,10-11H,8-9,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -2.35627  SlogP: 2.75144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219812  Sterimol/B1: 2.42212  Sterimol/B2: 3.31134  Sterimol/B3: 3.83372
  Sterimol/B4: 7.11844  Sterimol/L: 21.7114 
 
 Surface and Volume Properties
  Accessible surface: 651.388  Positive charged surface: 418.511  Negative charged surface: 232.876  Volume: 342.5
  Hydrophobic surface: 527.252  Hydrophilic surface: 124.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.