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IBS-ZINC06645710

 MMsINC code: MMs01959214
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(CCC)c1ccc(cc1OC)C(CN)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H24N2O2/c1-3-10-24-19-9-8-14(11-20(19)23-2)16(12-21)17-13-22-18-7-5-4-6-15(17)18/h4-9,11,13,16,22H,3,10,12,21H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.67337  SlogP: 4.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155576  Sterimol/B1: 3.19028  Sterimol/B2: 3.88291  Sterimol/B3: 5.9102
  Sterimol/B4: 7.89728  Sterimol/L: 17.2191 
 
 Surface and Volume Properties
  Accessible surface: 624.554  Positive charged surface: 442.529  Negative charged surface: 177.956  Volume: 334.875
  Hydrophobic surface: 489.863  Hydrophilic surface: 134.691
 
 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


MMs01959215
IBS-ZINC06645710