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PUBCHEM-ZINC03832013

 MMsINC code: MMs03077384
Type: Neutral
Formula: C19H25N5O3
SMILES:   O(C)c1c(OC)cc(cc1OC)Cc1nc2c(ncnc2N)n1CCCC
InChI:   InChI=1/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.441 g/mol  logS: -4.22818  SlogP: 3.09157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130297  Sterimol/B1: 2.54116  Sterimol/B2: 2.60773  Sterimol/B3: 5.60758
  Sterimol/B4: 10.6591  Sterimol/L: 15.0542 
 
 Surface and Volume Properties
  Accessible surface: 650.902  Positive charged surface: 542.523  Negative charged surface: 108.38  Volume: 359.375
  Hydrophobic surface: 456.594  Hydrophilic surface: 194.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.