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CHEMDIV-ZINC06753025

 MMsINC code: MMs01016188
Type: Neutral
Formula: C20H19N3O5
SMILES:   O(C)c1cc(ccc1O)C1N(CCO)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C20H19N3O5/c1-28-15-10-11(6-7-14(15)26)19-16-17(12-4-2-3-5-13(12)25)21-22-18(16)20(27)23(19)8-9-24/h2-7,10,19,24-26H,8-9H2,1H3,(H,21,22)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=130.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.4234  SlogP: 2.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204841  Sterimol/B1: 2.38215  Sterimol/B2: 2.46691  Sterimol/B3: 5.80444
  Sterimol/B4: 10.0391  Sterimol/L: 13.7868 
 
 Surface and Volume Properties
  Accessible surface: 579.037  Positive charged surface: 398.853  Negative charged surface: 180.185  Volume: 342.75
  Hydrophobic surface: 340.905  Hydrophilic surface: 238.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.