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PUBCHEM-ZINC01622292

 MMsINC code: MMs02816528
Type: Neutral
Formula: C20H25N5O4
SMILES:   o1cccc1C(=O)NCCCCCNc1nc(N)c2cc(OC)c(OC)cc2n1
InChI:   InChI=1/C20H25N5O4/c1-27-16-11-13-14(12-17(16)28-2)24-20(25-18(13)21)23-9-5-3-4-8-22-19(26)15-7-6-10-29-15/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,22,26)(H3,21,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -4.96287  SlogP: 2.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00496703  Sterimol/B1: 2.37731  Sterimol/B2: 2.38104  Sterimol/B3: 2.85058
  Sterimol/B4: 7.57764  Sterimol/L: 24.7752 
 
 Surface and Volume Properties
  Accessible surface: 733.427  Positive charged surface: 543.522  Negative charged surface: 184.37  Volume: 379.625
  Hydrophobic surface: 528.092  Hydrophilic surface: 205.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.