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ASINEX-ZINC04849764

 MMsINC code: MMs00380339
Type: Ionized
Formula: C20H28FN6O+
SMILES:   Fc1ccccc1C([NH+]1CCC(CC1)C(=O)N)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H27FN6O/c21-17-9-5-4-8-16(17)18(26-12-10-14(11-13-26)19(22)28)20-23-24-25-27(20)15-6-2-1-3-7-15/h4-5,8-9,14-15,18H,1-3,6-7,10-13H2,(H2,22,28)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -3.02979  SlogP: 1.378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113813  Sterimol/B1: 3.01571  Sterimol/B2: 3.90211  Sterimol/B3: 4.71905
  Sterimol/B4: 8.4467  Sterimol/L: 16.8449 
 
 Surface and Volume Properties
  Accessible surface: 624.679  Positive charged surface: 416.365  Negative charged surface: 175.212  Volume: 372.5
  Hydrophobic surface: 486.57  Hydrophilic surface: 138.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00380338
ASINEX-ZINC04849764