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ASINEX-ZINC04230365

 MMsINC code: MMs00319346
Type: Neutral
Formula: C22H36N5+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(C(C)C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C22H35N5/c1-6-22(4,5)27-21(23-24-25-27)20(17(2)3)26-14-12-19(13-15-26)16-18-10-8-7-9-11-18/h7-11,17,19-20H,6,12-16H2,1-5H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.565 g/mol  logS: -3.59403  SlogP: 3.45987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961112  Sterimol/B1: 2.18157  Sterimol/B2: 3.96856  Sterimol/B3: 4.98117
  Sterimol/B4: 8.58554  Sterimol/L: 17.9441 
 
 Surface and Volume Properties
  Accessible surface: 657.899  Positive charged surface: 430.095  Negative charged surface: 194.821  Volume: 405
  Hydrophobic surface: 555.138  Hydrophilic surface: 102.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00319347
ASINEX-ZINC04230365