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COMGENEX-ZINC04420201

 MMsINC code: MMs01137908
Type: Ionized
Formula: C24H26F2N3O+
SMILES:   Fc1cc(F)ccc1-n1c(cc(C(=O)NCC[NH+]2CCCC2)c1C)-c1ccccc1
InChI:   InChI=1/C24H25F2N3O/c1-17-20(24(30)27-11-14-28-12-5-6-13-28)16-23(18-7-3-2-4-8-18)29(17)22-10-9-19(25)15-21(22)26/h2-4,7-10,15-16H,5-6,11-14H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.488 g/mol  logS: -5.41651  SlogP: 3.13942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506069  Sterimol/B1: 2.44509  Sterimol/B2: 2.56578  Sterimol/B3: 4.80518
  Sterimol/B4: 8.96271  Sterimol/L: 19.0386 
 
 Surface and Volume Properties
  Accessible surface: 699.639  Positive charged surface: 456.77  Negative charged surface: 242.87  Volume: 400.125
  Hydrophobic surface: 627.647  Hydrophilic surface: 71.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01137907
COMGENEX-ZINC04420201