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ENAMINE-ZINC03281391

 MMsINC code: MMs01348117
Type: Neutral
Formula: C18H20N2O2
SMILES:   O(C)c1c(cccc1OC)C(CN)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H20N2O2/c1-21-17-9-5-7-13(18(17)22-2)14(10-19)15-11-20-16-8-4-3-6-12(15)16/h3-9,11,14,20H,10,19H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -3.14439  SlogP: 3.2757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2333  Sterimol/B1: 2.9166  Sterimol/B2: 3.08258  Sterimol/B3: 5.46586
  Sterimol/B4: 6.10707  Sterimol/L: 14.3754 
 
 Surface and Volume Properties
  Accessible surface: 536.866  Positive charged surface: 381.23  Negative charged surface: 152.281  Volume: 296.375
  Hydrophobic surface: 424.716  Hydrophilic surface: 112.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01348118
ENAMINE-ZINC03281391