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COMGENEX-ZINC06723189

 MMsINC code: MMs01193870
Type: Neutral
Formula: C23H28FN3O3
SMILES:   Fc1cc(ccc1)C(=O)Nc1cc(CN(CC2OCCC2)C(=O)C)c(N(C)C)cc1
InChI:   InChI=1/C23H28FN3O3/c1-16(28)27(15-21-8-5-11-30-21)14-18-13-20(9-10-22(18)26(2)3)25-23(29)17-6-4-7-19(24)12-17/h4,6-7,9-10,12-13,21H,5,8,11,14-15H2,1-3H3,(H,25,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.493 g/mol  logS: -4.31978  SlogP: 3.9379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11479  Sterimol/B1: 2.56383  Sterimol/B2: 3.65662  Sterimol/B3: 6.54533
  Sterimol/B4: 9.30176  Sterimol/L: 17.2731 
 
 Surface and Volume Properties
  Accessible surface: 698.511  Positive charged surface: 478.836  Negative charged surface: 219.675  Volume: 402.5
  Hydrophobic surface: 624.662  Hydrophilic surface: 73.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.