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IBS-ZINC05164512

 MMsINC code: MMs01926844
Type: Neutral
Formula: C21H26N4O4
SMILES:   O1CCCC1COC(=O)c1c2nc3c(nc2n(CCCOCC)c1N)cccc3
InChI:   InChI=1/C21H26N4O4/c1-2-27-11-6-10-25-19(22)17(21(26)29-13-14-7-5-12-28-14)18-20(25)24-16-9-4-3-8-15(16)23-18/h3-4,8-9,14H,2,5-7,10-13,22H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -4.32692  SlogP: 3.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103099  Sterimol/B1: 2.29415  Sterimol/B2: 2.31353  Sterimol/B3: 6.5026
  Sterimol/B4: 11.5076  Sterimol/L: 18.6133 
 
 Surface and Volume Properties
  Accessible surface: 725.56  Positive charged surface: 522.393  Negative charged surface: 203.168  Volume: 382.875
  Hydrophobic surface: 569.449  Hydrophilic surface: 156.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.