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CHEMDIV-ZINC06743286

 MMsINC code: MMs01008157
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1ccccc1C1N(CCCO)C(=O)c2[nH]nc(c12)-c1c(cc(cc1O)C)C
InChI:   InChI=1/C22H22FN3O3/c1-12-10-13(2)17(16(28)11-12)19-18-20(25-24-19)22(29)26(8-5-9-27)21(18)14-6-3-4-7-15(14)23/h3-4,6-7,10-11,21,27-28H,5,8-9H2,1-2H3,(H,24,25)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=102.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -5.17956  SlogP: 3.56134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154522  Sterimol/B1: 3.48984  Sterimol/B2: 3.66575  Sterimol/B3: 5.44365
  Sterimol/B4: 7.55196  Sterimol/L: 16.6413 
 
 Surface and Volume Properties
  Accessible surface: 617.594  Positive charged surface: 380.467  Negative charged surface: 237.127  Volume: 367.125
  Hydrophobic surface: 437.659  Hydrophilic surface: 179.935
 
 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.