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CHEMBLOCK-ZINC04776262

 MMsINC code: MMs00578957
Type: Neutral
Formula: C15H18N2O3
SMILES:   o1nc(cc1CN1CCOCC1)-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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.79264  SlogP: 2.4488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613449  Sterimol/B1: 2.2749  Sterimol/B2: 3.33071  Sterimol/B3: 4.13478
  Sterimol/B4: 5.49778  Sterimol/L: 17.0001 
 
 Surface and Volume Properties
  Accessible surface: 525.166  Positive charged surface: 383.447  Negative charged surface: 141.719  Volume: 265.875
  Hydrophobic surface: 465.333  Hydrophilic surface: 59.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00578958
CHEMBLOCK-ZINC04776262