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PUBCHEM-ZINC05248015

 MMsINC code: MMs03227698
Type: Neutral
Formula: C18H18N2O
SMILES:   Oc1ccccc1-c1c(n(nc1C)CC)-c1ccccc1
InChI:   InChI=1/C18H18N2O/c1-3-20-18(14-9-5-4-6-10-14)17(13(2)19-20)15-11-7-8-12-16(15)21/h4-12,21H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -4.81514  SlogP: 4.51742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230575  Sterimol/B1: 2.81553  Sterimol/B2: 4.28412  Sterimol/B3: 5.17451
  Sterimol/B4: 7.64813  Sterimol/L: 12.8041 
 
 Surface and Volume Properties
  Accessible surface: 515.438  Positive charged surface: 327.832  Negative charged surface: 187.606  Volume: 287
  Hydrophobic surface: 442.435  Hydrophilic surface: 73.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.