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PUBCHEM-ZINC04823328

 MMsINC code: MMs03175426
Type: Neutral
Formula: C21H27N5O5
SMILES:   O1C(COC(=O)C2C3CC4CC2CC(C3)C4)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C21H27N5O5/c22-18-15-19(24-7-23-18)26(8-25-15)20-17(28)16(27)13(31-20)6-30-21(29)14-11-2-9-1-10(4-11)5-12(14)3-9/h7-14,16-17,20,27-28H,1-6H2,(H2,22,23,24)/t9-,10+,11-,12+,13-,14-,16+,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.477 g/mol  logS: -5.28471  SlogP: 0.7387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678182  Sterimol/B1: 2.47026  Sterimol/B2: 4.47487  Sterimol/B3: 5.05926
  Sterimol/B4: 6.71583  Sterimol/L: 17.7508 
 
 Surface and Volume Properties
  Accessible surface: 657.78  Positive charged surface: 528.584  Negative charged surface: 129.196  Volume: 379.125
  Hydrophobic surface: 397.016  Hydrophilic surface: 260.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.