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IBS-ZINC05031988

 MMsINC code: MMs01916208
Type: Ionized
Formula: C22H26N3O+
SMILES:   o1c(nnc1C[NH+]1CCC(CC1)Cc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O/c1-17-7-9-20(10-8-17)22-24-23-21(26-22)16-25-13-11-19(12-14-25)15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.47 g/mol  logS: -6.27624  SlogP: 3.34899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864801  Sterimol/B1: 3.02099  Sterimol/B2: 3.23155  Sterimol/B3: 4.87133
  Sterimol/B4: 7.94931  Sterimol/L: 18.453 
 
 Surface and Volume Properties
  Accessible surface: 657.191  Positive charged surface: 427.794  Negative charged surface: 229.397  Volume: 365
  Hydrophobic surface: 575.254  Hydrophilic surface: 81.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01916207
IBS-ZINC05031988