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ASINEX-ZINC04850154

 MMsINC code: MMs00381228
Type: Ionized
Formula: C23H30FN6+
SMILES:   Fc1ccc(cc1)C(N1CC[NH+](CC1)Cc1ccccc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H29FN6/c1-23(2,3)30-22(25-26-27-30)21(19-9-11-20(24)12-10-19)29-15-13-28(14-16-29)17-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -3.76749  SlogP: 2.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118871  Sterimol/B1: 3.01687  Sterimol/B2: 3.11074  Sterimol/B3: 5.83291
  Sterimol/B4: 9.25058  Sterimol/L: 15.9351 
 
 Surface and Volume Properties
  Accessible surface: 682.575  Positive charged surface: 423.077  Negative charged surface: 226.629  Volume: 415.5
  Hydrophobic surface: 599.869  Hydrophilic surface: 82.706
 
 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:


MMs00381226
ASINEX-ZINC04850154