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ASINEX-ZINC04942977

 MMsINC code: MMs00407446
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)CNCc1ccncc1
InChI:   InChI=1/C22H24N2O2/c1-25-22-15-20(17-24-16-19-9-12-23-13-10-19)7-8-21(22)26-14-11-18-5-3-2-4-6-18/h2-10,12-13,15,24H,11,14,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -3.56527  SlogP: 4.53427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632378  Sterimol/B1: 2.34102  Sterimol/B2: 3.03274  Sterimol/B3: 5.04198
  Sterimol/B4: 9.93587  Sterimol/L: 19.1163 
 
 Surface and Volume Properties
  Accessible surface: 689.595  Positive charged surface: 495.588  Negative charged surface: 194.007  Volume: 359.375
  Hydrophobic surface: 634.016  Hydrophilic surface: 55.579
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00407447
ASINEX-ZINC04942977