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IBS-ZINC00506693

 MMsINC code: MMs01742532
Type: Neutral
Formula: C20H23N3O
SMILES:   OC(CN1CCN(CC1)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H23N3O/c24-20(18-14-21-19-9-5-4-8-17(18)19)15-22-10-12-23(13-11-22)16-6-2-1-3-7-16/h1-9,14,20-21,24H,10-13,15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -3.21428  SlogP: 3.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539523  Sterimol/B1: 3.43095  Sterimol/B2: 3.79532  Sterimol/B3: 4.3239
  Sterimol/B4: 4.8876  Sterimol/L: 18.6606 
 
 Surface and Volume Properties
  Accessible surface: 584.309  Positive charged surface: 375.638  Negative charged surface: 203.728  Volume: 328.125
  Hydrophobic surface: 486.917  Hydrophilic surface: 97.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01742533
IBS-ZINC00506693