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ENAMINE-ZINC03332630

 MMsINC code: MMs01377719
Type: Tautomer
Formula: C24H24FN3O3
SMILES:   Fc1cc(NC(=O)CN(C(C(=O)Nc2cc(OC)ccc2)c2ccccc2)C)ccc1
InChI:   InChI=1/C24H24FN3O3/c1-28(16-22(29)26-19-11-6-10-18(25)14-19)23(17-8-4-3-5-9-17)24(30)27-20-12-7-13-21(15-20)31-2/h3-15,23H,16H2,1-2H3,(H,26,29)(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.472 g/mol  logS: -5.59455  SlogP: 4.1801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110772  Sterimol/B1: 2.96565  Sterimol/B2: 4.87995  Sterimol/B3: 5.04715
  Sterimol/B4: 9.22578  Sterimol/L: 18.043 
 
 Surface and Volume Properties
  Accessible surface: 721.935  Positive charged surface: 455.312  Negative charged surface: 266.623  Volume: 402.625
  Hydrophobic surface: 654.667  Hydrophilic surface: 67.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01377718
ENAMINE-ZINC03332630