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ASINEX-ZINC01347497

 MMsINC code: MMs00242224
Type: Ionized
Formula: C26H29N6O+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCN(CC1)c1ccccc1)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C26H28N6O/c1-33-24-14-12-22(13-15-24)25(26-27-28-29-32(26)20-21-8-4-2-5-9-21)31-18-16-30(17-19-31)23-10-6-3-7-11-23/h2-15,25H,16-20H2,1H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.559 g/mol  logS: -4.36512  SlogP: 2.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169815  Sterimol/B1: 2.26648  Sterimol/B2: 4.24481  Sterimol/B3: 6.2813
  Sterimol/B4: 10.8109  Sterimol/L: 17.6027 
 
 Surface and Volume Properties
  Accessible surface: 722.977  Positive charged surface: 465.273  Negative charged surface: 225.285  Volume: 447.25
  Hydrophobic surface: 654.566  Hydrophilic surface: 68.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00242223
ASINEX-ZINC01347497