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PUBCHEM-ZINC03651159

 MMsINC code: MMs03034071
Type: Ionized
Formula: C25H32FN2O2+
SMILES:   FCC(=O)N(CC)c1c2CC([NH+]3CCC(CC3)c3ccccc3)C(O)Cc2ccc1
InChI:   InChI=1/C25H31FN2O2/c1-2-28(25(30)17-26)22-10-6-9-20-15-24(29)23(16-21(20)22)27-13-11-19(12-14-27)18-7-4-3-5-8-18/h3-10,19,23-24,29H,2,11-17H2,1H3/p+1/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.541 g/mol  logS: -4.27805  SlogP: 2.29954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519616  Sterimol/B1: 2.69358  Sterimol/B2: 3.54293  Sterimol/B3: 4.09841
  Sterimol/B4: 8.74027  Sterimol/L: 18.3213 
 
 Surface and Volume Properties
  Accessible surface: 691.663  Positive charged surface: 454.161  Negative charged surface: 237.503  Volume: 417.125
  Hydrophobic surface: 548.881  Hydrophilic surface: 142.782
 
 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:


MMs03034070
PUBCHEM-ZINC03651159