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PUBCHEM-ZINC02184726

 MMsINC code: MMs02883044
Type: Neutral
Formula: C15H18N2O3
SMILES:   O(C)c1c(OC)c(OC)ccc1CNc1ccncc1
InChI:   InChI=1/C15H18N2O3/c1-18-13-5-4-11(14(19-2)15(13)20-3)10-17-12-6-8-16-9-7-12/h4-9H,10H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -1.84224  SlogP: 2.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135725  Sterimol/B1: 2.35288  Sterimol/B2: 3.91165  Sterimol/B3: 4.03912
  Sterimol/B4: 6.6795  Sterimol/L: 15.4692 
 
 Surface and Volume Properties
  Accessible surface: 529.71  Positive charged surface: 434.505  Negative charged surface: 95.2055  Volume: 271.125
  Hydrophobic surface: 480.633  Hydrophilic surface: 49.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.