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PUBCHEM-ZINC04823069

 MMsINC code: MMs03175346
Type: Neutral
Formula: C21H27N5O5
SMILES:   O1C(COC(=O)C23CC4CC(C2)CC(C3)C4)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C21H27N5O5/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(31-19)7-30-20(29)21-4-10-1-11(5-21)3-12(2-10)6-21/h8-13,15-16,19,27-28H,1-7H2,(H2,22,23,24)/t10-,11+,12-,13-,15+,16-,19+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.477 g/mol  logS: -4.97126  SlogP: 0.8828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649306  Sterimol/B1: 2.73454  Sterimol/B2: 4.6148  Sterimol/B3: 4.84118
  Sterimol/B4: 7.10779  Sterimol/L: 17.6925 
 
 Surface and Volume Properties
  Accessible surface: 661.486  Positive charged surface: 525.193  Negative charged surface: 136.292  Volume: 382
  Hydrophobic surface: 396.733  Hydrophilic surface: 264.753
 
 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.