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CHEMDIV-ZINC06744567

 MMsINC code: MMs01008721
Type: Neutral
Formula: C20H17N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CC=C)C2=O)c1ccc(O)cc1
InChI:   InChI=1/C20H17N3O3/c1-2-11-23-19(12-7-9-13(24)10-8-12)16-17(21-22-18(16)20(23)26)14-5-3-4-6-15(14)25/h2-10,19,24-25H,1,11H2,(H,21,22)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=87.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -4.07179  SlogP: 3.3146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239078  Sterimol/B1: 3.30534  Sterimol/B2: 4.00456  Sterimol/B3: 5.61783
  Sterimol/B4: 7.90759  Sterimol/L: 14.6548 
 
 Surface and Volume Properties
  Accessible surface: 580.141  Positive charged surface: 340.309  Negative charged surface: 239.832  Volume: 328.125
  Hydrophobic surface: 335.659  Hydrophilic surface: 244.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.