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ASINEX-ZINC03893973

 MMsINC code: MMs00292212
Type: Ionized
Formula: C19H27N3O2+2
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CC[NH+](CC1)Cc1cccnc1
InChI:   InChI=1/C19H25N3O2/c1-23-18-5-6-19(24-2)17(12-18)15-22-10-8-21(9-11-22)14-16-4-3-7-20-13-16/h3-7,12-13H,8-11,14-15H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -1.8648  SlogP: 0.1152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129851  Sterimol/B1: 2.51823  Sterimol/B2: 4.14064  Sterimol/B3: 4.58266
  Sterimol/B4: 6.95125  Sterimol/L: 17.1992 
 
 Surface and Volume Properties
  Accessible surface: 607.981  Positive charged surface: 506.291  Negative charged surface: 101.69  Volume: 345.625
  Hydrophobic surface: 545.095  Hydrophilic surface: 62.886
 
 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:


MMs00292211
ASINEX-ZINC03893973