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CHEMDIV-ZINC06803828

 MMsINC code: MMs01030983
Type: Neutral
Formula: C22H24ClFN2O2
SMILES:   Clc1cc(F)ccc1Cn1c2c(cccc2)c(CNCCC(C)C)c1C(O)=O
InChI:   InChI=1/C22H24ClFN2O2/c1-14(2)9-10-25-12-18-17-5-3-4-6-20(17)26(21(18)22(27)28)13-15-7-8-16(24)11-19(15)23/h3-8,11,14,25H,9-10,12-13H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.897 g/mol  logS: -5.7882  SlogP: 5.8488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570663  Sterimol/B1: 2.93355  Sterimol/B2: 4.28848  Sterimol/B3: 5.23465
  Sterimol/B4: 6.12061  Sterimol/L: 18.4569 
 
 Surface and Volume Properties
  Accessible surface: 663.341  Positive charged surface: 376.828  Negative charged surface: 280.552  Volume: 379.125
  Hydrophobic surface: 529.15  Hydrophilic surface: 134.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.