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PUBCHEM-ZINC06072995

 MMsINC code: MMs03525781
Type: Ionized
Formula: C23H25F3NO3+
SMILES:   FC(F)(F)C=1OC=2C(C=CC(=O)C=2C[NH+](CCC)CCC)=C(O)C=1c1ccccc1
InChI:   InChI=1/C23H24F3NO3/c1-3-12-27(13-4-2)14-17-18(28)11-10-16-20(29)19(15-8-6-5-7-9-15)22(23(24,25)26)30-21(16)17/h5-11,29H,3-4,12-14H2,1-2H3/p+1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=60.1472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.451 g/mol  logS: -6.20022  SlogP: 4.3201  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18119  Sterimol/B1: 2.52187  Sterimol/B2: 5.21597  Sterimol/B3: 6.70621
  Sterimol/B4: 7.42119  Sterimol/L: 15.7489 
 
 Surface and Volume Properties
  Accessible surface: 658.059  Positive charged surface: 396.705  Negative charged surface: 255.895  Volume: 392.5
  Hydrophobic surface: 475.723  Hydrophilic surface: 182.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03525780
PUBCHEM-ZINC06072995