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PUBCHEM-ZINC06494252

 MMsINC code: MMs03767127
Type: Ionized
Formula: C18H23F2N4O+
SMILES:   Fc1cc(F)ccc1C(O)(C([NH+]1CCC(CC1)=C)C)Cn1ncnc1
InChI:   InChI=1/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/p+1/t14-,18+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.405 g/mol  logS: -2.96537  SlogP: 1.6454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204127  Sterimol/B1: 2.26814  Sterimol/B2: 4.52631  Sterimol/B3: 5.49282
  Sterimol/B4: 8.63994  Sterimol/L: 13.0437 
 
 Surface and Volume Properties
  Accessible surface: 556.19  Positive charged surface: 364.642  Negative charged surface: 191.547  Volume: 330.875
  Hydrophobic surface: 428.524  Hydrophilic surface: 127.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03767126
PUBCHEM-ZINC06494252