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IBS-ZINC05155812

 MMsINC code: MMs01924949
Type: Neutral
Formula: C21H26N4O
SMILES:   O(C)c1c2c3ncnc(N4CC5(CC(CC4C5)(C)C)C)c3[nH]c2ccc1
InChI:   InChI=1/C21H26N4O/c1-20(2)8-13-9-21(3,10-20)11-25(13)19-18-17(22-12-23-19)16-14(24-18)6-5-7-15(16)26-4/h5-7,12-13,24H,8-11H2,1-4H3/t13-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -5.09547  SlogP: 4.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128473  Sterimol/B1: 2.50678  Sterimol/B2: 3.97112  Sterimol/B3: 5.00026
  Sterimol/B4: 7.06602  Sterimol/L: 15.7675 
 
 Surface and Volume Properties
  Accessible surface: 584.965  Positive charged surface: 434.066  Negative charged surface: 144.965  Volume: 348.875
  Hydrophobic surface: 462.154  Hydrophilic surface: 122.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.