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PUBCHEM-ZINC02002901

 MMsINC code: MMs02844622
Type: Ionized
Formula: C19H26N5O+
SMILES:   O=C(NC(C[NH+]1CCN(CC1)c1ncccc1)C)c1ccc(N)cc1
InChI:   InChI=1/C19H25N5O/c1-15(22-19(25)16-5-7-17(20)8-6-16)14-23-10-12-24(13-11-23)18-4-2-3-9-21-18/h2-9,15H,10-14,20H2,1H3,(H,22,25)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -2.37631  SlogP: 0.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676889  Sterimol/B1: 2.2328  Sterimol/B2: 3.52256  Sterimol/B3: 3.52677
  Sterimol/B4: 9.37908  Sterimol/L: 18.1633 
 
 Surface and Volume Properties
  Accessible surface: 627.381  Positive charged surface: 472.92  Negative charged surface: 154.461  Volume: 349.375
  Hydrophobic surface: 488.396  Hydrophilic surface: 138.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02844621
PUBCHEM-ZINC02002901