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ENAMINE-ZINC03332630

 MMsINC code: MMs01377718
Type: Neutral
Formula: C24H25FN3O3+
SMILES:   Fc1cc(NC(=O)C[NH+](C(C(=O)Nc2cc(OC)ccc2)c2ccccc2)C)ccc1
InChI:   InChI=1/C24H24FN3O3/c1-28(16-22(29)26-19-11-6-10-18(25)14-19)23(17-8-4-3-5-9-17)24(30)27-20-12-7-13-21(15-20)31-2/h3-15,23H,16H2,1-2H3,(H,26,29)(H,27,30)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.48 g/mol  logS: -5.57016  SlogP: 2.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910134  Sterimol/B1: 2.88025  Sterimol/B2: 3.45138  Sterimol/B3: 5.34988
  Sterimol/B4: 9.55882  Sterimol/L: 18.8389 
 
 Surface and Volume Properties
  Accessible surface: 736.564  Positive charged surface: 464.647  Negative charged surface: 271.917  Volume: 411.625
  Hydrophobic surface: 656.869  Hydrophilic surface: 79.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01377719
ENAMINE-ZINC03332630