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ASINEX-ZINC03893973

 MMsINC code: MMs00292211
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C19H25N3O2/c1-23-18-5-6-19(24-2)17(12-18)15-22-10-8-21(9-11-22)14-16-4-3-7-20-13-16/h3-7,12-13H,8-11,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.127 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: 0.0975364  Sterimol/B1: 2.51549  Sterimol/B2: 3.87045  Sterimol/B3: 3.99524
  Sterimol/B4: 9.05308  Sterimol/L: 15.7089 
 
 Surface and Volume Properties
  Accessible surface: 611.763  Positive charged surface: 507.482  Negative charged surface: 104.281  Volume: 333.375
  Hydrophobic surface: 570.963  Hydrophilic surface: 40.8
 
 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


MMs00292212
ASINEX-ZINC03893973