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PUBCHEM-ZINC05140455

 MMsINC code: MMs03212194
Type: Neutral
Formula: C17H20N2O
SMILES:   O(CCN(C)C)c1ccccc1\C=C\c1ncccc1
InChI:   InChI=1/C17H20N2O/c1-19(2)13-14-20-17-9-4-3-7-15(17)10-11-16-8-5-6-12-18-16/h3-12H,13-14H2,1-2H3/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -2.47521  SlogP: 3.1924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046351  Sterimol/B1: 2.35868  Sterimol/B2: 3.70479  Sterimol/B3: 4.58458
  Sterimol/B4: 8.32962  Sterimol/L: 14.7383 
 
 Surface and Volume Properties
  Accessible surface: 566.19  Positive charged surface: 408.857  Negative charged surface: 157.334  Volume: 289.625
  Hydrophobic surface: 548.659  Hydrophilic surface: 17.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03212195
PUBCHEM-ZINC05140455