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ASINEX-ZINC04354050

 MMsINC code: MMs00326763
Type: Ionized
Formula: C22H29FN5O2+
SMILES:   Fc1ccccc1C([NH+](CC1OCCC1)Cc1occc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C22H28FN5O2/c1-22(2,3)28-21(24-25-26-28)20(18-10-4-5-11-19(18)23)27(14-16-8-6-12-29-16)15-17-9-7-13-30-17/h4-6,8,10-12,17,20H,7,9,13-15H2,1-3H3/p+1/t17-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -4.16735  SlogP: 3.1871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18041  Sterimol/B1: 3.7856  Sterimol/B2: 5.8569  Sterimol/B3: 5.97108
  Sterimol/B4: 7.39044  Sterimol/L: 14.6835 
 
 Surface and Volume Properties
  Accessible surface: 649.638  Positive charged surface: 398.67  Negative charged surface: 217.241  Volume: 404.875
  Hydrophobic surface: 572.215  Hydrophilic surface: 77.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00326762
ASINEX-ZINC04354050