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ASINEX-ZINC04942933

 MMsINC code: MMs00407358
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(Cc1ccccc1)c1c(cccc1OCC)CNCc1ncccc1
InChI:   InChI=1/C22H24N2O2/c1-2-25-21-13-8-11-19(15-23-16-20-12-6-7-14-24-20)22(21)26-17-18-9-4-3-5-10-18/h3-14,23H,2,15-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -3.98393  SlogP: 5.1483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171794  Sterimol/B1: 2.58884  Sterimol/B2: 5.84343  Sterimol/B3: 5.93657
  Sterimol/B4: 7.82982  Sterimol/L: 15.7858 
 
 Surface and Volume Properties
  Accessible surface: 654.757  Positive charged surface: 433.557  Negative charged surface: 221.2  Volume: 362
  Hydrophobic surface: 592.324  Hydrophilic surface: 62.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00407359
ASINEX-ZINC04942933