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ASINEX-ZINC00200672

 MMsINC code: MMs00091186
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(CC1)Cc1ccncc1
InChI:   InChI=1/C19H25N3O2/c1-23-18-3-4-19(24-2)17(13-18)15-22-11-9-21(10-12-22)14-16-5-7-20-8-6-16/h3-8,13H,9-12,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -1.91358  SlogP: 2.9494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111302  Sterimol/B1: 2.17482  Sterimol/B2: 4.71102  Sterimol/B3: 4.98168
  Sterimol/B4: 5.5507  Sterimol/L: 17.1735 
 
 Surface and Volume Properties
  Accessible surface: 606.025  Positive charged surface: 505.308  Negative charged surface: 100.717  Volume: 332.25
  Hydrophobic surface: 563.715  Hydrophilic surface: 42.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00091187
ASINEX-ZINC00200672