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IFLAB-ZINC04104764

 MMsINC code: MMs02016109
Type: Neutral
Formula: C20H20N4O6
SMILES:   O1C(C2OC(OC2C1n1c2N=CNC(=O)c2nc1)(C)C)COC(=O)c1ccccc1
InChI:   InChI=1/C20H20N4O6/c1-20(2)29-14-12(8-27-19(26)11-6-4-3-5-7-11)28-18(15(14)30-20)24-10-23-13-16(24)21-9-22-17(13)25/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H,21,22,25)/t12-,14+,15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.402 g/mol  logS: -4.54292  SlogP: 1.6563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647687  Sterimol/B1: 2.32272  Sterimol/B2: 3.5953  Sterimol/B3: 4.18476
  Sterimol/B4: 8.95211  Sterimol/L: 18.2354 
 
 Surface and Volume Properties
  Accessible surface: 655.439  Positive charged surface: 413.075  Negative charged surface: 242.364  Volume: 360.75
  Hydrophobic surface: 407.375  Hydrophilic surface: 248.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.