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IBS-ZINC06645708

 MMsINC code: MMs01959210
Type: Neutral
Formula: C19H22N2O2
SMILES:   O(CC)c1c(cccc1OC)C(CN)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N2O2/c1-3-23-19-14(8-6-10-18(19)22-2)15(11-20)16-12-21-17-9-5-4-7-13(16)17/h4-10,12,15,21H,3,11,20H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.4716  SlogP: 3.6658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228902  Sterimol/B1: 2.23889  Sterimol/B2: 3.96337  Sterimol/B3: 5.05622
  Sterimol/B4: 8.23783  Sterimol/L: 14.3011 
 
 Surface and Volume Properties
  Accessible surface: 555.284  Positive charged surface: 383.475  Negative charged surface: 169.593  Volume: 315.375
  Hydrophobic surface: 432.089  Hydrophilic surface: 123.195
 
 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


MMs01959211
IBS-ZINC06645708