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IBS-ZINC05207849

 MMsINC code: MMs01930736
Type: Neutral
Formula: C23H22N6O
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(-c2nc4c(n2C)cccc4)c1N)cccc3
InChI:   InChI=1/C23H22N6O/c1-28-18-11-5-4-10-17(18)27-22(28)19-20-23(26-16-9-3-2-8-15(16)25-20)29(21(19)24)13-14-7-6-12-30-14/h2-5,8-11,14H,6-7,12-13,24H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.47 g/mol  logS: -6.27294  SlogP: 4.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643623  Sterimol/B1: 2.15549  Sterimol/B2: 5.14344  Sterimol/B3: 6.51046
  Sterimol/B4: 6.71419  Sterimol/L: 17.165 
 
 Surface and Volume Properties
  Accessible surface: 666.17  Positive charged surface: 455.105  Negative charged surface: 211.065  Volume: 384
  Hydrophobic surface: 576.596  Hydrophilic surface: 89.574
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.