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ASINEX-ZINC04849721

 MMsINC code: MMs00380237
Type: Neutral
Formula: C22H34N6+2
SMILES:   [NH+]1(CC[NH+](CC1)CC=C)C(c1ccc(cc1)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C22H32N6/c1-3-13-26-14-16-27(17-15-26)21(19-11-9-18(2)10-12-19)22-23-24-25-28(22)20-7-5-4-6-8-20/h3,9-12,20-21H,1,4-8,13-17H2,2H3/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.556 g/mol  logS: -3.13988  SlogP: 0.73652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938247  Sterimol/B1: 2.10315  Sterimol/B2: 3.77612  Sterimol/B3: 4.81601
  Sterimol/B4: 10.0509  Sterimol/L: 17.6287 
 
 Surface and Volume Properties
  Accessible surface: 676.47  Positive charged surface: 491.953  Negative charged surface: 151.276  Volume: 408.5
  Hydrophobic surface: 570.25  Hydrophilic surface: 106.22
 
 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


MMs00380239
ASINEX-ZINC04849721


MMs00380238
ASINEX-ZINC04849721