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ASINEX-ZINC04873342

 MMsINC code: MMs00391163
Type: Ionized
Formula: C22H30N6O+2
SMILES:   O(C)c1ccc(cc1)C([NH+]1CC[NH+](CC1)CC)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H28N6O/c1-3-26-13-15-27(16-14-26)21(19-9-11-20(29-2)12-10-19)22-23-24-25-28(22)17-18-7-5-4-6-8-18/h4-12,21H,3,13-17H2,1-2H3/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.523 g/mol  logS: -2.84408  SlogP: -0.0154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224397  Sterimol/B1: 3.78215  Sterimol/B2: 5.05787  Sterimol/B3: 6.78127
  Sterimol/B4: 9.08375  Sterimol/L: 15.2605 
 
 Surface and Volume Properties
  Accessible surface: 668.088  Positive charged surface: 470.318  Negative charged surface: 165.679  Volume: 405.375
  Hydrophobic surface: 561.007  Hydrophilic surface: 107.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00391162
ASINEX-ZINC04873342