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ASINEX-ZINC04849981

 MMsINC code: MMs00380845
Type: Neutral
Formula: C20H29FN6+2
SMILES:   Fc1ccccc1C([NH+]1CC[NH+](CC1)CC=C)c1nnnn1C1CCCC1
InChI:   InChI=1/C20H27FN6/c1-2-11-25-12-14-26(15-13-25)19(17-9-5-6-10-18(17)21)20-22-23-24-27(20)16-7-3-4-8-16/h2,5-6,9-10,16,19H,1,3-4,7-8,11-15H2/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.492 g/mol  logS: -2.44572  SlogP: 0.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838185  Sterimol/B1: 3.47124  Sterimol/B2: 4.6817  Sterimol/B3: 5.04336
  Sterimol/B4: 6.18344  Sterimol/L: 17.5399 
 
 Surface and Volume Properties
  Accessible surface: 630.451  Positive charged surface: 427.628  Negative charged surface: 169.336  Volume: 376.625
  Hydrophobic surface: 526.082  Hydrophilic surface: 104.369
 
 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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Ions/Tautomers related molecules


MMs00380847
ASINEX-ZINC04849981


MMs00380846
ASINEX-ZINC04849981