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OTAVA-ZINC05610172

 MMsINC code: MMs02604739
Type: Ionized
Formula: C21H22F3N2O2-
SMILES:   FC(F)(F)c1c2ncc(C(=O)[O-])c(N3CC4(CC(CC3C4)(C)C)C)c2ccc1
InChI:   InChI=1/C21H23F3N2O2/c1-19(2)7-12-8-20(3,10-19)11-26(12)17-13-5-4-6-15(21(22,23)24)16(13)25-9-14(17)18(27)28/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,27,28)/p-1/t12-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=112.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.413 g/mol  logS: -5.60053  SlogP: 4.3336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142097  Sterimol/B1: 2.30209  Sterimol/B2: 4.88219  Sterimol/B3: 5.34962
  Sterimol/B4: 5.86914  Sterimol/L: 15.2858 
 
 Surface and Volume Properties
  Accessible surface: 567.434  Positive charged surface: 308.696  Negative charged surface: 254.518  Volume: 347.25
  Hydrophobic surface: 355.672  Hydrophilic surface: 211.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02604738
OTAVA-ZINC05610172