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COMGENEX-ZINC06670534

 MMsINC code: MMs01177536
Type: Ionized
Formula: C23H27F3N3O+
SMILES:   FC(F)(F)c1ccc(cc1)CN(C(=O)C[NH2+]C(C)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26F3N3O/c1-16(2)27-14-22(30)29(15-17-7-9-19(10-8-17)23(24,25)26)12-11-18-13-28-21-6-4-3-5-20(18)21/h3-10,13,16,27-28H,11-12,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.483 g/mol  logS: -4.99781  SlogP: 4.30767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100528  Sterimol/B1: 3.91178  Sterimol/B2: 3.97066  Sterimol/B3: 4.46922
  Sterimol/B4: 10.6653  Sterimol/L: 16.8379 
 
 Surface and Volume Properties
  Accessible surface: 715.009  Positive charged surface: 403.157  Negative charged surface: 307.102  Volume: 400.625
  Hydrophobic surface: 485.462  Hydrophilic surface: 229.547
 
 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:


MMs01177535
COMGENEX-ZINC06670534