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ASINEX-ZINC04874322

 MMsINC code: MMs00391593
Type: Ionized
Formula: C20H25FN6O+2
SMILES:   Fc1ccc(cc1)C([NH+]1CC[NH+](CC1)CC=C)c1nnnn1Cc1occc1
InChI:   InChI=1/C20H23FN6O/c1-2-9-25-10-12-26(13-11-25)19(16-5-7-17(21)8-6-16)20-22-23-24-27(20)15-18-4-3-14-28-18/h2-8,14,19H,1,9-13,15H2/p+2/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.459 g/mol  logS: -3.00927  SlogP: -0.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180281  Sterimol/B1: 3.9202  Sterimol/B2: 5.97246  Sterimol/B3: 6.50994
  Sterimol/B4: 6.99552  Sterimol/L: 15.2416 
 
 Surface and Volume Properties
  Accessible surface: 636.252  Positive charged surface: 379.7  Negative charged surface: 223.573  Volume: 374.875
  Hydrophobic surface: 514.206  Hydrophilic surface: 122.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00391592
ASINEX-ZINC04874322