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PUBCHEM-ZINC01101487

 MMsINC code: MMs02770297
Type: Ionized
Formula: C22H26N3O+
SMILES:   O=C(NN=C1CCCC1)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C22H25N3O/c26-22(24-23-21-7-3-4-8-21)19-11-9-17(10-12-19)15-25-14-13-18-5-1-2-6-20(18)16-25/h1-2,5-6,9-12H,3-4,7-8,13-16H2,(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.47 g/mol  logS: -4.1841  SlogP: 3.02037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457368  Sterimol/B1: 2.97231  Sterimol/B2: 3.00407  Sterimol/B3: 4.61317
  Sterimol/B4: 7.74177  Sterimol/L: 19.1603 
 
 Surface and Volume Properties
  Accessible surface: 660.369  Positive charged surface: 447.565  Negative charged surface: 212.804  Volume: 361.25
  Hydrophobic surface: 577.593  Hydrophilic surface: 82.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02770296
PUBCHEM-ZINC01101487