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PUBCHEM-ZINC04935178

 MMsINC code: MMs03185333
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O(CC)c1cc(ccc1OCC=C)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C18H22N2O2/c1-3-11-22-17-6-5-16(12-18(17)21-4-2)14-20-13-15-7-9-19-10-8-15/h3,5-10,12,20H,1,4,11,13-14H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.53495  SlogP: 2.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787268  Sterimol/B1: 2.50758  Sterimol/B2: 3.77634  Sterimol/B3: 4.18642
  Sterimol/B4: 8.26915  Sterimol/L: 17.8787 
 
 Surface and Volume Properties
  Accessible surface: 629.369  Positive charged surface: 463.554  Negative charged surface: 165.815  Volume: 317.25
  Hydrophobic surface: 492.401  Hydrophilic surface: 136.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03185332
PUBCHEM-ZINC04935178