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ENAMINE-ZINC07064423

 MMsINC code: MMs01722382
Type: Ionized
Formula: C24H25F3NO2+
SMILES:   Fc1ccc(cc1)C(OCC(O)C[NH2+]C(C)c1ccc(F)cc1)c1ccc(F)cc1
InChI:   InChI=1/C24H24F3NO2/c1-16(17-2-8-20(25)9-3-17)28-14-23(29)15-30-24(18-4-10-21(26)11-5-18)19-6-12-22(27)13-7-19/h2-13,16,23-24,28-29H,14-15H2,1H3/p+1/t16-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.463 g/mol  logS: -5.78904  SlogP: 4.0864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694353  Sterimol/B1: 2.8528  Sterimol/B2: 3.37033  Sterimol/B3: 5.09334
  Sterimol/B4: 8.90054  Sterimol/L: 16.8994 
 
 Surface and Volume Properties
  Accessible surface: 715.9  Positive charged surface: 399.236  Negative charged surface: 316.664  Volume: 396.25
  Hydrophobic surface: 655.021  Hydrophilic surface: 60.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01722381
ENAMINE-ZINC07064423