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AURORAFEINCHEMIE-ZINC04741279

 MMsINC code: MMs00470733
Type: Neutral
Formula: C23H29F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C1(O)CCN(CC1)C(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C23H29F3N2O2/c24-23(25,26)19-3-1-2-18(11-19)22(30)4-6-28(7-5-22)20(29)27-21-12-15-8-16(13-21)10-17(9-15)14-21/h1-3,11,15-17,30H,4-10,12-14H2,(H,27,29)/t15-,16+,17-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.491 g/mol  logS: -5.49911  SlogP: 5.2902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755185  Sterimol/B1: 2.53168  Sterimol/B2: 3.41701  Sterimol/B3: 5.0679
  Sterimol/B4: 5.87775  Sterimol/L: 18.6496 
 
 Surface and Volume Properties
  Accessible surface: 646.973  Positive charged surface: 415.235  Negative charged surface: 231.738  Volume: 380.625
  Hydrophobic surface: 497.764  Hydrophilic surface: 149.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.