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ASINEX-ZINC00376569

 MMsINC code: MMs00126261
Type: Neutral
Formula: C16H20N2O3
SMILES:   o1nc(cc1C(OCC)=O)-c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C16H20N2O3/c1-4-18(5-2)13-9-7-12(8-10-13)14-11-15(21-17-14)16(19)20-6-3/h7-11H,4-6H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -3.8701  SlogP: 3.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210678  Sterimol/B1: 2.19063  Sterimol/B2: 2.42635  Sterimol/B3: 3.92418
  Sterimol/B4: 6.46008  Sterimol/L: 18.3433 
 
 Surface and Volume Properties
  Accessible surface: 560.97  Positive charged surface: 358.073  Negative charged surface: 202.897  Volume: 288.375
  Hydrophobic surface: 405.795  Hydrophilic surface: 155.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.