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CHEMDIV-ZINC06803281

 MMsINC code: MMs01030426
Type: Neutral
Formula: C22H23FN2O3
SMILES:   Fc1ccccc1Cn1c2c(cccc2)c(CNCC2OCCC2)c1C(O)=O
InChI:   InChI=1/C22H23FN2O3/c23-19-9-3-1-6-15(19)14-25-20-10-4-2-8-17(20)18(21(25)22(26)27)13-24-12-16-7-5-11-28-16/h1-4,6,8-10,16,24H,5,7,11-14H2,(H,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.435 g/mol  logS: -4.18951  SlogP: 4.3283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176223  Sterimol/B1: 2.5418  Sterimol/B2: 3.77331  Sterimol/B3: 5.36496
  Sterimol/B4: 9.64837  Sterimol/L: 15.2652 
 
 Surface and Volume Properties
  Accessible surface: 638.169  Positive charged surface: 423.721  Negative charged surface: 210.523  Volume: 362.25
  Hydrophobic surface: 533.653  Hydrophilic surface: 104.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.