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ENAMINE-ZINC04514201

 MMsINC code: MMs01544589
Type: Neutral
Formula: C20H19ClFN3O3
SMILES:   Clc1ccc(cc1)CNC(=O)CN1C(=O)C(NC1=O)(CC)c1ccc(F)cc1
InChI:   InChI=1/C20H19ClFN3O3/c1-2-20(14-5-9-16(22)10-6-14)18(27)25(19(28)24-20)12-17(26)23-11-13-3-7-15(21)8-4-13/h3-10H,2,11-12H2,1H3,(H,23,26)(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.841 g/mol  logS: -5.30111  SlogP: 3.5305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764843  Sterimol/B1: 2.13009  Sterimol/B2: 3.47196  Sterimol/B3: 4.60036
  Sterimol/B4: 9.20972  Sterimol/L: 18.269 
 
 Surface and Volume Properties
  Accessible surface: 648.716  Positive charged surface: 328.063  Negative charged surface: 320.653  Volume: 356.75
  Hydrophobic surface: 506.762  Hydrophilic surface: 141.954
 
 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.