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IFLAB-ZINC04315265

 MMsINC code: MMs02039335
Type: Ionized
Formula: C21H22F3N4O2+
SMILES:   FC(F)(F)Oc1ccc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C21H21F3N4O2/c22-21(23,24)30-16-7-5-15(6-8-16)25-19(29)13-28-11-9-14(10-12-28)20-26-17-3-1-2-4-18(17)27-20/h1-8,14H,9-13H2,(H,25,29)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.427 g/mol  logS: -5.15763  SlogP: 3.2824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274713  Sterimol/B1: 2.51407  Sterimol/B2: 3.16829  Sterimol/B3: 3.68588
  Sterimol/B4: 7.02376  Sterimol/L: 22.399 
 
 Surface and Volume Properties
  Accessible surface: 688.647  Positive charged surface: 394.477  Negative charged surface: 294.17  Volume: 370.375
  Hydrophobic surface: 474.535  Hydrophilic surface: 214.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02039334
IFLAB-ZINC04315265