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PUBCHEM-ZINC04935178

 MMsINC code: MMs03185332
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(CC)c1cc(ccc1OCC=C)CNCc1ccncc1
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.55934  SlogP: 3.8677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792659  Sterimol/B1: 2.4151  Sterimol/B2: 3.5335  Sterimol/B3: 4.30237
  Sterimol/B4: 8.77169  Sterimol/L: 17.6274 
 
 Surface and Volume Properties
  Accessible surface: 623.388  Positive charged surface: 445.183  Negative charged surface: 178.205  Volume: 313.375
  Hydrophobic surface: 485.275  Hydrophilic surface: 138.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03185333
PUBCHEM-ZINC04935178