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ENAMINE-ZINC06588935

 MMsINC code: MMs01679945
Type: Neutral
Formula: C19H21N3O5
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)COC(=O)C(NC(=O)N)C)cc1
InChI:   InChI=1/C19H21N3O5/c1-13(21-19(20)25)18(24)27-12-17(23)22-15-7-9-16(10-8-15)26-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,22,23)(H3,20,21,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -4.26041  SlogP: 2.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232111  Sterimol/B1: 2.29201  Sterimol/B2: 2.35334  Sterimol/B3: 4.721
  Sterimol/B4: 5.83357  Sterimol/L: 23.7394 
 
 Surface and Volume Properties
  Accessible surface: 680.992  Positive charged surface: 425.677  Negative charged surface: 255.316  Volume: 347.25
  Hydrophobic surface: 447.084  Hydrophilic surface: 233.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.