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COMGENEX-ZINC06874305

 MMsINC code: MMs01220922
Type: Neutral
Formula: C21H22ClFN2O3
SMILES:   Clc1oc(cc1)C1=NOC(C1)CN(C(=O)C1CCCC1)Cc1ccccc1F
InChI:   InChI=1/C21H22ClFN2O3/c22-20-10-9-19(27-20)18-11-16(28-24-18)13-25(21(26)14-5-1-2-6-14)12-15-7-3-4-8-17(15)23/h3-4,7-10,14,16H,1-2,5-6,11-13H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=75.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.869 g/mol  logS: -6.21398  SlogP: 5.0505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817065  Sterimol/B1: 2.40071  Sterimol/B2: 3.40182  Sterimol/B3: 4.58288
  Sterimol/B4: 10.7715  Sterimol/L: 17.4068 
 
 Surface and Volume Properties
  Accessible surface: 656.379  Positive charged surface: 366.095  Negative charged surface: 290.285  Volume: 368.25
  Hydrophobic surface: 575.509  Hydrophilic surface: 80.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.