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ENAMINE-ZINC04514544

 MMsINC code: MMs01544677
Type: Neutral
Formula: C21H21ClFN3O3
SMILES:   Clc1cc(ccc1)C(NC(=O)CN1C(=O)C(NC1=O)(CC)c1ccc(F)cc1)C
InChI:   InChI=1/C21H21ClFN3O3/c1-3-21(15-7-9-17(23)10-8-15)19(28)26(20(29)25-21)12-18(27)24-13(2)14-5-4-6-16(22)11-14/h4-11,13H,3,12H2,1-2H3,(H,24,27)(H,25,29)/t13-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.868 g/mol  logS: -5.62832  SlogP: 3.9206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654763  Sterimol/B1: 2.55302  Sterimol/B2: 3.91792  Sterimol/B3: 4.46322
  Sterimol/B4: 8.06526  Sterimol/L: 19.1891 
 
 Surface and Volume Properties
  Accessible surface: 660.822  Positive charged surface: 330.421  Negative charged surface: 330.4  Volume: 373.625
  Hydrophobic surface: 514.417  Hydrophilic surface: 146.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.