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ASINEX-ZINC00784589

 MMsINC code: MMs00163166
Type: Neutral
Formula: C16H20N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CNCc1cccnc1
InChI:   InChI=1/C16H20N2O3/c1-19-14-7-13(8-15(20-2)16(14)21-3)11-18-10-12-5-4-6-17-9-12/h4-9,18H,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -1.78628  SlogP: 2.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768909  Sterimol/B1: 2.32935  Sterimol/B2: 3.3843  Sterimol/B3: 3.97619
  Sterimol/B4: 9.525  Sterimol/L: 16.2635 
 
 Surface and Volume Properties
  Accessible surface: 580.381  Positive charged surface: 482.157  Negative charged surface: 98.2247  Volume: 289.875
  Hydrophobic surface: 517.692  Hydrophilic surface: 62.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00163167
ASINEX-ZINC00784589