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ASINEX-ZINC04874307

 MMsINC code: MMs00391585
Type: Ionized
Formula: C23H30FN6O+
SMILES:   Fc1ccc(cc1)C(N1CC[NH+](CC1)C1CCCCC1)c1nnnn1Cc1occc1
InChI:   InChI=1/C23H29FN6O/c24-19-10-8-18(9-11-19)22(23-25-26-27-30(23)17-21-7-4-16-31-21)29-14-12-28(13-15-29)20-5-2-1-3-6-20/h4,7-11,16,20,22H,1-3,5-6,12-15,17H2/p+1/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -4.00857  SlogP: 2.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11693  Sterimol/B1: 3.39499  Sterimol/B2: 4.45472  Sterimol/B3: 6.56565
  Sterimol/B4: 7.15985  Sterimol/L: 18.2811 
 
 Surface and Volume Properties
  Accessible surface: 687.387  Positive charged surface: 445.926  Negative charged surface: 208.487  Volume: 416.125
  Hydrophobic surface: 620.348  Hydrophilic surface: 67.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00391584
ASINEX-ZINC04874307