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CHEMBLOCK-ZINC04721146

 MMsINC code: MMs00573225
Type: Neutral
Formula: C19H20N2O5
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)C(OCC)=O)C(=O)C2C1CC=CC2
InChI:   InChI=1/C19H20N2O5/c1-2-26-19(25)12-6-5-7-13(10-12)20-16(22)11-21-17(23)14-8-3-4-9-15(14)18(21)24/h3-7,10,14-15H,2,8-9,11H2,1H3,(H,20,22)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -2.8301  SlogP: 1.753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564926  Sterimol/B1: 2.53321  Sterimol/B2: 3.68868  Sterimol/B3: 4.44486
  Sterimol/B4: 8.60168  Sterimol/L: 16.9386 
 
 Surface and Volume Properties
  Accessible surface: 627.702  Positive charged surface: 403.883  Negative charged surface: 223.82  Volume: 328.625
  Hydrophobic surface: 421.434  Hydrophilic surface: 206.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.