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NCID-ZINC04886826

 MMsINC code: MMs02412252
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C)c1c(cccc1OC)C1CCCC(C#N)C1=N
InChI:   InChI=1/C15H18N2O2/c1-18-13-8-4-7-12(15(13)19-2)11-6-3-5-10(9-16)14(11)17/h4,7-8,10-11,17H,3,5-6H2,1-2H3/b17-14-/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.12879  SlogP: 3.13085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125049  Sterimol/B1: 3.11845  Sterimol/B2: 3.95068  Sterimol/B3: 4.67162
  Sterimol/B4: 5.88244  Sterimol/L: 13.7902 
 
 Surface and Volume Properties
  Accessible surface: 481.201  Positive charged surface: 337.658  Negative charged surface: 143.543  Volume: 258.5
  Hydrophobic surface: 367.164  Hydrophilic surface: 114.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02412253
NCID-ZINC04886826