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PUBCHEM-ZINC03038354

 MMsINC code: MMs02984267
Type: Neutral
Formula: C21H30ClFN2O2
SMILES:   ClCC(=O)N(C(C(=O)NC1CCC(CC1)C)c1ccc(F)cc1)CCCC
InChI:   InChI=1/C21H30ClFN2O2/c1-3-4-13-25(19(26)14-22)20(16-7-9-17(23)10-8-16)21(27)24-18-11-5-15(2)6-12-18/h7-10,15,18,20H,3-6,11-14H2,1-2H3,(H,24,27)/t15-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.934 g/mol  logS: -5.68841  SlogP: 4.5247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120858  Sterimol/B1: 2.6735  Sterimol/B2: 2.93245  Sterimol/B3: 7.7479
  Sterimol/B4: 8.0331  Sterimol/L: 17.9981 
 
 Surface and Volume Properties
  Accessible surface: 675.23  Positive charged surface: 429.551  Negative charged surface: 245.679  Volume: 386.5
  Hydrophobic surface: 523.446  Hydrophilic surface: 151.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.