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PUBCHEM-ZINC01536979

 MMsINC code: MMs02813927
Type: Ionized
Formula: C19H26N3O+
SMILES:   O(CCC[NH+]1CCN(CC1)c1ccccc1)c1cc(N)ccc1
InChI:   InChI=1/C19H25N3O/c20-17-6-4-9-19(16-17)23-15-5-10-21-11-13-22(14-12-21)18-7-2-1-3-8-18/h1-4,6-9,16H,5,10-15,20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -3.102  SlogP: 1.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368543  Sterimol/B1: 2.88943  Sterimol/B2: 3.03156  Sterimol/B3: 4.37548
  Sterimol/B4: 4.68759  Sterimol/L: 20.9124 
 
 Surface and Volume Properties
  Accessible surface: 625.866  Positive charged surface: 456.937  Negative charged surface: 168.929  Volume: 334.25
  Hydrophobic surface: 523.322  Hydrophilic surface: 102.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02813926
PUBCHEM-ZINC01536979