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PUBCHEM-ZINC05720041

 MMsINC code: MMs03357987
Type: Neutral
Formula: C14H19N3O3
SMILES:   O(C)c1cc2c(ncnc2NCCCOC)cc1OC
InChI:   InChI=1/C14H19N3O3/c1-18-6-4-5-15-14-10-7-12(19-2)13(20-3)8-11(10)16-9-17-14/h7-9H,4-6H2,1-3H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -2.68731  SlogP: 2.0954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140151  Sterimol/B1: 2.37599  Sterimol/B2: 2.37607  Sterimol/B3: 5.45903
  Sterimol/B4: 6.27404  Sterimol/L: 18.034 
 
 Surface and Volume Properties
  Accessible surface: 546.966  Positive charged surface: 467.761  Negative charged surface: 73.5164  Volume: 269.75
  Hydrophobic surface: 437.763  Hydrophilic surface: 109.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.