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COMGENEX-ZINC06690813

 MMsINC code: MMs01186359
Type: Ionized
Formula: C20H29F3N5O+
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(CC[NH+](C)C)C(=O)NCCC
InChI:   InChI=1/C20H28F3N5O/c1-4-8-25-19(29)28(12-11-26(2)3)15-18-24-9-10-27(18)14-16-6-5-7-17(13-16)20(21,22)23/h5-7,9-10,13H,4,8,11-12,14-15H2,1-3H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.48 g/mol  logS: -2.82322  SlogP: 2.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261819  Sterimol/B1: 2.25292  Sterimol/B2: 5.00908  Sterimol/B3: 7.20516
  Sterimol/B4: 9.68851  Sterimol/L: 15.4932 
 
 Surface and Volume Properties
  Accessible surface: 717.156  Positive charged surface: 487.627  Negative charged surface: 229.53  Volume: 395.75
  Hydrophobic surface: 465.905  Hydrophilic surface: 251.251
 
 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:


MMs01186358
COMGENEX-ZINC06690813