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ANALYTICONDISCOVERY-ZINC04236458

 MMsINC code: MMs00032299
Type: Ionized
Formula: C16H21N2O3+
SMILES:   O1C2C(OCC2OC)C([NH2+]Cc2c3c([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/p+1/t13-,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -2.11649  SlogP: 0.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748142  Sterimol/B1: 2.50051  Sterimol/B2: 3.92003  Sterimol/B3: 4.87143
  Sterimol/B4: 5.39161  Sterimol/L: 16.1803 
 
 Surface and Volume Properties
  Accessible surface: 532.465  Positive charged surface: 402.935  Negative charged surface: 124.996  Volume: 284.375
  Hydrophobic surface: 430.609  Hydrophilic surface: 101.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00032298
ANALYTICONDISCOVERY-ZINC04236458