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PUBCHEM-ZINC05248606

 MMsINC code: MMs03227860
Type: Neutral
Formula: C15H19N3O3
SMILES:   O(C)c1cc(OC)c(OC)cc1C1NCCc2[nH]cnc12
InChI:   InChI=1/C15H19N3O3/c1-19-11-7-13(21-3)12(20-2)6-9(11)14-15-10(4-5-16-14)17-8-18-15/h6-8,14,16H,4-5H2,1-3H3,(H,17,18)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -2.13835  SlogP: 1.76607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152864  Sterimol/B1: 2.47836  Sterimol/B2: 4.06499  Sterimol/B3: 4.13683
  Sterimol/B4: 9.54351  Sterimol/L: 14.0283 
 
 Surface and Volume Properties
  Accessible surface: 521.41  Positive charged surface: 466.508  Negative charged surface: 54.9027  Volume: 275.25
  Hydrophobic surface: 451.097  Hydrophilic surface: 70.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03227861
PUBCHEM-ZINC05248606