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NCID-ZINC04973213

 MMsINC code: MMs02422125
Type: Neutral
Formula: C21H22N4O7
SMILES:   O1C(C2OC(OC2C1n1c2N=CNC(=O)c2nc1)(C)C)COC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H22N4O7/c1-21(2)31-15-13(8-29-20(27)11-4-6-12(28-3)7-5-11)30-19(16(15)32-21)25-10-24-14-17(25)22-9-23-18(14)26/h4-7,9-10,13,15-16,19H,8H2,1-3H3,(H,22,23,26)/t13-,15+,16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.428 g/mol  logS: -4.5933  SlogP: 1.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505958  Sterimol/B1: 2.33187  Sterimol/B2: 3.72681  Sterimol/B3: 4.06392
  Sterimol/B4: 9.48021  Sterimol/L: 19.4119 
 
 Surface and Volume Properties
  Accessible surface: 698.402  Positive charged surface: 472.292  Negative charged surface: 226.11  Volume: 386.625
  Hydrophobic surface: 439.865  Hydrophilic surface: 258.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.