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ASINEX-ZINC04354848

 MMsINC code: MMs00326884
Type: Ionized
Formula: C22H34FN6+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)C1CCCCC1)C(C)C
InChI:   InChI=1/C22H33FN6/c1-17(2)21(28-14-12-27(13-15-28)20-6-4-3-5-7-20)22-24-25-26-29(22)16-18-8-10-19(23)11-9-18/h8-11,17,20-21H,3-7,12-16H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.554 g/mol  logS: -3.21985  SlogP: 2.4527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145387  Sterimol/B1: 2.45612  Sterimol/B2: 2.93598  Sterimol/B3: 6.84326
  Sterimol/B4: 9.81728  Sterimol/L: 15.2907 
 
 Surface and Volume Properties
  Accessible surface: 657.422  Positive charged surface: 445.878  Negative charged surface: 179.199  Volume: 410.375
  Hydrophobic surface: 570.443  Hydrophilic surface: 86.979
 
 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:


MMs00326882
ASINEX-ZINC04354848