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IBS-ZINC02401661

 MMsINC code: MMs01852127
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CCCCC)c1N)cccc3
InChI:   InChI=1/C21H26N4O3/c1-2-3-6-11-25-19(22)17(21(26)28-13-14-8-7-12-27-14)18-20(25)24-16-10-5-4-9-15(16)23-18/h4-5,9-10,14H,2-3,6-8,11-13,22H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -5.21472  SlogP: 3.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865681  Sterimol/B1: 2.19166  Sterimol/B2: 2.98537  Sterimol/B3: 5.34857
  Sterimol/B4: 12.4587  Sterimol/L: 17.3479 
 
 Surface and Volume Properties
  Accessible surface: 704.876  Positive charged surface: 496.279  Negative charged surface: 208.596  Volume: 371.25
  Hydrophobic surface: 553.428  Hydrophilic surface: 151.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.