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TOSLAB-ZINC04031307

 MMsINC code: MMs03948490
Type: Ionized
Formula: C24H25FNO+
SMILES:   Fc1ccc(cc1)C1(O)CC([NH2+]C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H24FNO/c1-17-23(19-10-6-3-7-11-19)26-22(18-8-4-2-5-9-18)16-24(17,27)20-12-14-21(25)15-13-20/h2-15,17,22-23,26-27H,16H2,1H3/p+1/t17-,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.468 g/mol  logS: -5.48338  SlogP: 4.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18221  Sterimol/B1: 2.38289  Sterimol/B2: 5.59448  Sterimol/B3: 5.72739
  Sterimol/B4: 8.19531  Sterimol/L: 15.0149 
 
 Surface and Volume Properties
  Accessible surface: 612.724  Positive charged surface: 349.177  Negative charged surface: 263.547  Volume: 370.875
  Hydrophobic surface: 556.11  Hydrophilic surface: 56.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03948489
TOSLAB-ZINC04031307