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ASINEX-ZINC04354848

 MMsINC code: MMs00326882
Type: Neutral
Formula: C22H35FN6+2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[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+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -3.19546  SlogP: 1.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146949  Sterimol/B1: 2.42138  Sterimol/B2: 2.97512  Sterimol/B3: 6.932
  Sterimol/B4: 9.59489  Sterimol/L: 15.419 
 
 Surface and Volume Properties
  Accessible surface: 657.518  Positive charged surface: 445.063  Negative charged surface: 178.692  Volume: 414.625
  Hydrophobic surface: 566.888  Hydrophilic surface: 90.63
 
 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


MMs00326883
ASINEX-ZINC04354848


MMs00326884
ASINEX-ZINC04354848