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CHEMDIV-ZINC03053689

 MMsINC code: MMs00908626
Type: Neutral
Formula: C22H25ClFN3O2
SMILES:   Clc1cc(F)ccc1CN1CCN(CC(=O)NC(CCc2ccccc2)C)C1=O
InChI:   InChI=1/C22H25ClFN3O2/c1-16(7-8-17-5-3-2-4-6-17)25-21(28)15-27-12-11-26(22(27)29)14-18-9-10-19(24)13-20(18)23/h2-6,9-10,13,16H,7-8,11-12,14-15H2,1H3,(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.912 g/mol  logS: -4.86928  SlogP: 4.12057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489336  Sterimol/B1: 2.01036  Sterimol/B2: 3.67246  Sterimol/B3: 3.7584
  Sterimol/B4: 8.97574  Sterimol/L: 19.8384 
 
 Surface and Volume Properties
  Accessible surface: 707.471  Positive charged surface: 428.738  Negative charged surface: 278.733  Volume: 393
  Hydrophobic surface: 615.102  Hydrophilic surface: 92.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.