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ANALYTICONDISCOVERY-ZINC04236458

 MMsINC code: MMs00032298
Type: Neutral
Formula: C16H20N2O3
SMILES:   O1C2C(OCC2OC)C(NCc2c3c([nH]c2)cccc3)C1
InChI:   InChI=1/C16H20N2O3/c1-19-14-9-21-15-13(8-20-16(14)15)18-7-10-6-17-12-5-3-2-4-11(10)12/h2-6,13-18H,7-9H2,1H3/t13-,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.14088  SlogP: 1.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500563  Sterimol/B1: 3.24187  Sterimol/B2: 3.45027  Sterimol/B3: 3.90211
  Sterimol/B4: 5.51484  Sterimol/L: 16.6584 
 
 Surface and Volume Properties
  Accessible surface: 538.555  Positive charged surface: 401.287  Negative charged surface: 132.428  Volume: 281.875
  Hydrophobic surface: 438.981  Hydrophilic surface: 99.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00032299
ANALYTICONDISCOVERY-ZINC04236458