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COMGENEX-ZINC06801113

 MMsINC code: MMs01210439
Type: Neutral
Formula: C20H19ClFN3O3
SMILES:   Clc1cc2N(CC(=O)NC(CC)C)C(=O)N(c3ccccc3F)C(=O)c2cc1
InChI:   InChI=1/C20H19ClFN3O3/c1-3-12(2)23-18(26)11-24-17-10-13(21)8-9-14(17)19(27)25(20(24)28)16-7-5-4-6-15(16)22/h4-10,12H,3,11H2,1-2H3,(H,23,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.841 g/mol  logS: -5.60781  SlogP: 3.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873501  Sterimol/B1: 2.33593  Sterimol/B2: 3.07569  Sterimol/B3: 4.16338
  Sterimol/B4: 10.6333  Sterimol/L: 14.8221 
 
 Surface and Volume Properties
  Accessible surface: 646.275  Positive charged surface: 338.058  Negative charged surface: 308.217  Volume: 356.25
  Hydrophobic surface: 519.865  Hydrophilic surface: 126.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.