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ASINEX-ZINC00238675

 MMsINC code: MMs00096510
Type: Ionized
Formula: C20H29N3O2+2
SMILES:   O(CC)c1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1cccnc1
InChI:   InChI=1/C20H27N3O2/c1-3-25-20-13-17(6-7-19(20)24-2)15-22-9-11-23(12-10-22)16-18-5-4-8-21-14-18/h4-8,13-14H,3,9-12,15-16H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -2.19201  SlogP: 0.5053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122318  Sterimol/B1: 2.37903  Sterimol/B2: 2.41305  Sterimol/B3: 6.79187
  Sterimol/B4: 7.34242  Sterimol/L: 17.4441 
 
 Surface and Volume Properties
  Accessible surface: 660.891  Positive charged surface: 538.891  Negative charged surface: 121.999  Volume: 363.25
  Hydrophobic surface: 567.42  Hydrophilic surface: 93.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00096509
ASINEX-ZINC00238675