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PUBCHEM-ZINC06246845

 MMsINC code: MMs03636531
Type: Ionized
Formula: C20H28N3O2+
SMILES:   O(CC)c1cc(ccc1OC)C([NH+]1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C20H27N3O2/c1-4-25-19-13-16(6-8-18(19)24-3)20(23-11-9-21-10-12-23)17-7-5-15(2)14-22-17/h5-8,13-14,20-21H,4,9-12H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -2.39884  SlogP: 1.47032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227633  Sterimol/B1: 2.27378  Sterimol/B2: 6.39616  Sterimol/B3: 6.53729
  Sterimol/B4: 7.59708  Sterimol/L: 14.7256 
 
 Surface and Volume Properties
  Accessible surface: 646.881  Positive charged surface: 524.229  Negative charged surface: 122.652  Volume: 360
  Hydrophobic surface: 569.635  Hydrophilic surface: 77.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03636530
PUBCHEM-ZINC06246845