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PUBCHEM-ZINC00056903

 MMsINC code: MMs02630743
Type: Neutral
Formula: C18H19NO
SMILES:   O(CC(CC)C)c1ccc(cc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C18H19NO/c1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16/h4-11,14H,3,13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.356 g/mol  logS: -5.45854  SlogP: 4.65018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173832  Sterimol/B1: 2.43737  Sterimol/B2: 3.34536  Sterimol/B3: 3.81432
  Sterimol/B4: 4.87427  Sterimol/L: 19.5429 
 
 Surface and Volume Properties
  Accessible surface: 547.288  Positive charged surface: 312.501  Negative charged surface: 224.262  Volume: 285
  Hydrophobic surface: 422.122  Hydrophilic surface: 125.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.