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ASINEX-ZINC04849981

 MMsINC code: MMs00380847
Type: Ionized
Formula: C20H28FN6+
SMILES:   Fc1ccccc1C(N1CC[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+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -2.47011  SlogP: 1.5942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957131  Sterimol/B1: 2.76946  Sterimol/B2: 4.84042  Sterimol/B3: 5.53179
  Sterimol/B4: 6.69996  Sterimol/L: 17.3474 
 
 Surface and Volume Properties
  Accessible surface: 637.04  Positive charged surface: 430.797  Negative charged surface: 173.4  Volume: 371.875
  Hydrophobic surface: 544.416  Hydrophilic surface: 92.624
 
 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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Parent related molecule:


MMs00380845
ASINEX-ZINC04849981