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CHEMDIV-ZINC05343606

 MMsINC code: MMs00995793
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1ccccc1C1N(CCCO)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C20H18FN3O3/c21-14-8-3-1-6-12(14)19-16-17(13-7-2-4-9-15(13)26)22-23-18(16)20(27)24(19)10-5-11-25/h1-4,6-9,19,25-26H,5,10-11H2,(H,22,23)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=84.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.23172  SlogP: 2.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21614  Sterimol/B1: 2.47867  Sterimol/B2: 5.59897  Sterimol/B3: 5.68285
  Sterimol/B4: 7.33741  Sterimol/L: 15.6554 
 
 Surface and Volume Properties
  Accessible surface: 588.715  Positive charged surface: 362.662  Negative charged surface: 226.053  Volume: 332.625
  Hydrophobic surface: 395.111  Hydrophilic surface: 193.604
 
 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.