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IBS-ZINC06645699

 MMsINC code: MMs01959192
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C(C)C)c1ccc(cc1OC)C(CN)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H24N2O2/c1-13(2)24-19-9-8-14(10-20(19)23-3)16(11-21)17-12-22-18-7-5-4-6-15(17)18/h4-10,12-13,16,22H,11,21H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.79881  SlogP: 4.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198189  Sterimol/B1: 2.4778  Sterimol/B2: 3.61463  Sterimol/B3: 7.0678
  Sterimol/B4: 7.24409  Sterimol/L: 15.8929 
 
 Surface and Volume Properties
  Accessible surface: 613.315  Positive charged surface: 430.163  Negative charged surface: 178.708  Volume: 331
  Hydrophobic surface: 458.143  Hydrophilic surface: 155.172
 
 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


MMs01959193
IBS-ZINC06645699