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ENAMINE-ZINC04513912

 MMsINC code: MMs01544495
Type: Neutral
Formula: C21H21ClFN3O3
SMILES:   Clc1ccc(cc1)CCNC(=O)CN1C(=O)C(NC1=O)(CC)c1ccc(F)cc1
InChI:   InChI=1/C21H21ClFN3O3/c1-2-21(15-5-9-17(23)10-6-15)19(28)26(20(29)25-21)13-18(27)24-12-11-14-3-7-16(22)8-4-14/h3-10H,2,11-13H2,1H3,(H,24,27)(H,25,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.868 g/mol  logS: -5.36258  SlogP: 3.30657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064588  Sterimol/B1: 2.07791  Sterimol/B2: 3.44811  Sterimol/B3: 4.37627
  Sterimol/B4: 9.22014  Sterimol/L: 18.3315 
 
 Surface and Volume Properties
  Accessible surface: 676.937  Positive charged surface: 351.061  Negative charged surface: 325.875  Volume: 374
  Hydrophobic surface: 537.437  Hydrophilic surface: 139.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.