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CHEMDIV-ZINC04078423

 MMsINC code: MMs00925259
Type: Neutral
Formula: C19H18N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CN1C(=O)C2C(C3CC2C=C3)C1=O
InChI:   InChI=1/C19H18N2O5/c22-15(20-7-10-1-4-13-14(5-10)26-9-25-13)8-21-18(23)16-11-2-3-12(6-11)17(16)19(21)24/h1-5,11-12,16-17H,6-9H2,(H,20,22)/t11-,12+,16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -2.43348  SlogP: 1.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454936  Sterimol/B1: 2.41699  Sterimol/B2: 3.4736  Sterimol/B3: 4.06648
  Sterimol/B4: 5.54263  Sterimol/L: 18.709 
 
 Surface and Volume Properties
  Accessible surface: 591.749  Positive charged surface: 395.953  Negative charged surface: 195.796  Volume: 314.5
  Hydrophobic surface: 400.586  Hydrophilic surface: 191.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.