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CHEMDIV-ZINC06932701

 MMsINC code: MMs01064102
Type: Neutral
Formula: C22H29N5O2
SMILES:   O(CC)c1cc(ccc1OCC)CCNc1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H29N5O2/c1-3-28-17-10-9-16(14-18(17)29-4-2)11-12-23-21-20-22(25-15-24-21)27-13-7-5-6-8-19(27)26-20/h9-10,14-15H,3-8,11-13H2,1-2H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -4.67922  SlogP: 4.27104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477544  Sterimol/B1: 2.48186  Sterimol/B2: 4.42398  Sterimol/B3: 4.89451
  Sterimol/B4: 8.48676  Sterimol/L: 21.5481 
 
 Surface and Volume Properties
  Accessible surface: 736.372  Positive charged surface: 577.868  Negative charged surface: 158.505  Volume: 395.75
  Hydrophobic surface: 576.936  Hydrophilic surface: 159.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.