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ASINEX-ZINC04849967

 MMsINC code: MMs00380809
Type: Neutral
Formula: C23H35FN6+2
SMILES:   Fc1ccccc1C([NH+]1CC[NH+](CC1)C1CCCCC1)c1nnnn1C1CCCC1
InChI:   InChI=1/C23H33FN6/c24-21-13-7-6-12-20(21)22(23-25-26-27-30(23)19-10-4-5-11-19)29-16-14-28(15-17-29)18-8-2-1-3-9-18/h6-7,12-13,18-19,22H,1-5,8-11,14-17H2/p+2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.573 g/mol  logS: -3.42063  SlogP: 1.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073349  Sterimol/B1: 2.93711  Sterimol/B2: 3.17944  Sterimol/B3: 5.26536
  Sterimol/B4: 8.15949  Sterimol/L: 18.9452 
 
 Surface and Volume Properties
  Accessible surface: 686.308  Positive charged surface: 492.361  Negative charged surface: 160.131  Volume: 423.5
  Hydrophobic surface: 635.728  Hydrophilic surface: 50.58
 
 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


MMs00380811
ASINEX-ZINC04849967


MMs00380810
ASINEX-ZINC04849967