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ASINEX-ZINC00784588

 MMsINC code: MMs00163164
Type: Neutral
Formula: C16H20N2O3
SMILES:   O(C)c1c(OC)c(OC)ccc1CNCc1cccnc1
InChI:   InChI=1/C16H20N2O3/c1-19-14-7-6-13(15(20-2)16(14)21-3)11-18-10-12-5-4-8-17-9-12/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)=88.7497 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: 0.162747  Sterimol/B1: 2.2373  Sterimol/B2: 3.68676  Sterimol/B3: 4.48483
  Sterimol/B4: 7.36333  Sterimol/L: 15.6529 
 
 Surface and Volume Properties
  Accessible surface: 562.173  Positive charged surface: 455.704  Negative charged surface: 106.469  Volume: 289.375
  Hydrophobic surface: 508.57  Hydrophilic surface: 53.603
 
 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


MMs00163165
ASINEX-ZINC00784588