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CHEMDIV-ZINC05343216

 MMsINC code: MMs00995776
Type: Neutral
Formula: C20H19N3O4
SMILES:   Oc1ccc(cc1-c1n[nH]c2c1C(N(CCO)C2=O)c1cc(O)ccc1)C
InChI:   InChI=1/C20H19N3O4/c1-11-5-6-15(26)14(9-11)17-16-18(22-21-17)20(27)23(7-8-24)19(16)12-3-2-4-13(25)10-12/h2-6,9-10,19,24-26H,7-8H2,1H3,(H,21,22)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=109.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.84694  SlogP: 2.42932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25768  Sterimol/B1: 2.09122  Sterimol/B2: 5.17886  Sterimol/B3: 6.66151
  Sterimol/B4: 6.75061  Sterimol/L: 13.7958 
 
 Surface and Volume Properties
  Accessible surface: 566.253  Positive charged surface: 380.603  Negative charged surface: 185.65  Volume: 336.5
  Hydrophobic surface: 355.469  Hydrophilic surface: 210.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.