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CHEMBLOCK-ZINC04776262

 MMsINC code: MMs00578958
Type: Ionized
Formula: C15H19N2O3+
SMILES:   o1nc(cc1C[NH+]1CCOCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C15H18N2O3/c1-18-13-4-2-12(3-5-13)15-10-14(20-16-15)11-17-6-8-19-9-7-17/h2-5,10H,6-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -2.76825  SlogP: 1.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624421  Sterimol/B1: 2.6116  Sterimol/B2: 3.15969  Sterimol/B3: 4.43205
  Sterimol/B4: 5.05568  Sterimol/L: 17.4515 
 
 Surface and Volume Properties
  Accessible surface: 532.201  Positive charged surface: 394.761  Negative charged surface: 137.44  Volume: 271.5
  Hydrophobic surface: 455.361  Hydrophilic surface: 76.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00578957
CHEMBLOCK-ZINC04776262