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PUBCHEM-ZINC02007749

 MMsINC code: MMs02847274
Type: Ionized
Formula: C19H22N3O2+
SMILES:   o1c2c(nc1Nc1ccc(OCC[NH+]3CCCC3)cc1)cccc2
InChI:   InChI=1/C19H21N3O2/c1-2-6-18-17(5-1)21-19(24-18)20-15-7-9-16(10-8-15)23-14-13-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -4.71321  SlogP: 2.6289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166529  Sterimol/B1: 3.09778  Sterimol/B2: 3.60822  Sterimol/B3: 3.61543
  Sterimol/B4: 5.38973  Sterimol/L: 20.6889 
 
 Surface and Volume Properties
  Accessible surface: 617.698  Positive charged surface: 434.472  Negative charged surface: 183.226  Volume: 324.875
  Hydrophobic surface: 525.848  Hydrophilic surface: 91.85
 
 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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MMs02847273
PUBCHEM-ZINC02007749