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CHEMDIV-ZINC05043839

 MMsINC code: MMs00982874
Type: Ionized
Formula: C25H29FN3O2+
SMILES:   Fc1ccccc1-c1oc(C)c(n1)C[NH+]1CCC(CC1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C25H28FN3O2/c1-17-7-9-19(10-8-17)15-27-24(30)20-11-13-29(14-12-20)16-23-18(2)31-25(28-23)21-5-3-4-6-22(21)26/h3-10,20H,11-16H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.524 g/mol  logS: -6.21667  SlogP: 3.74164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866725  Sterimol/B1: 2.48333  Sterimol/B2: 5.93234  Sterimol/B3: 6.02261
  Sterimol/B4: 6.93805  Sterimol/L: 20.539 
 
 Surface and Volume Properties
  Accessible surface: 760.314  Positive charged surface: 508.562  Negative charged surface: 251.752  Volume: 422.25
  Hydrophobic surface: 685.135  Hydrophilic surface: 75.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00982873
CHEMDIV-ZINC05043839