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OTAVA-ZINC05222476

 MMsINC code: MMs02589521
Type: Neutral
Formula: C23H24F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCN(CC1)CCO)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C23H24F3N3O2/c24-23(25,26)18-6-3-17(4-7-18)21(29-12-10-28(11-13-29)14-15-30)19-8-5-16-2-1-9-27-20(16)22(19)31/h1-9,21,30-31H,10-15H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.458 g/mol  logS: -4.15156  SlogP: 4.0655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138006  Sterimol/B1: 2.29302  Sterimol/B2: 3.50228  Sterimol/B3: 4.67574
  Sterimol/B4: 12.0353  Sterimol/L: 15.455 
 
 Surface and Volume Properties
  Accessible surface: 671.58  Positive charged surface: 427.036  Negative charged surface: 239.009  Volume: 387.75
  Hydrophobic surface: 463.728  Hydrophilic surface: 207.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02589522
OTAVA-ZINC05222476