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NCID-ZINC01659042

 MMsINC code: MMs02296761
Type: Neutral
Formula: C26H26N4O7
SMILES:   O(C(O)(C(OC(=O)C)COC(=O)C)c1nn(c2nc3cc(C)c(cc3nc12)C)-c1cccc
c1)C(=O)C
InChI:   InChI=1/C26H26N4O7/c1-14-11-20-21(12-15(14)2)28-25-23(27-20)24(29-30(25)19-9-7-6-8-10-19)26(34,37-18(5)33)22(36-17(4)32)13-35-16(3)31/h6-12,22,34H,13H2,1-5H3/t22-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=158.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.515 g/mol  logS: -6.06486  SlogP: 3.10004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152106  Sterimol/B1: 4.76785  Sterimol/B2: 5.01879  Sterimol/B3: 6.21252
  Sterimol/B4: 10.6268  Sterimol/L: 17.9583 
 
 Surface and Volume Properties
  Accessible surface: 816.383  Positive charged surface: 475.49  Negative charged surface: 340.893  Volume: 459.5
  Hydrophobic surface: 662.887  Hydrophilic surface: 153.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.