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ASINEX-ZINC04910230

MMsINC code: MMs00403409

Type: Ionized
Formula: C19H28FN6O+
SMILES:   Fc1cc(ccc1)C(=O)NC1CC[NH+](CC1)Cc1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H27FN6O/c1-4-19(2,3)26-17(22-23-24-26)13-25-10-8-16(9-11-25)21-18(27)14-6-5-7-15(20)12-14/h5-7,12,16H,4,8-11,13H2,1-3H3,(H,21,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -2.87958  SlogP: 1.5125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574051  Sterimol/B1: 2.89363  Sterimol/B2: 3.92626  Sterimol/B3: 4.78553
  Sterimol/B4: 6.28896  Sterimol/L: 19.644 
 
 Surface and Volume Properties
  Accessible surface: 648.798  Positive charged surface: 398.408  Negative charged surface: 216.016  Volume: 369.875
  Hydrophobic surface: 516.905  Hydrophilic surface: 131.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00403408
ASINEX-ZINC04910230