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CHEMDIV-ZINC01104294

 MMsINC code: MMs00862810
Type: Neutral
Formula: C26H30N4O4
SMILES:   O(CC(O)Cn1nc(nc1C)C)c1cc2c(n(Cc3ccccc3)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C26H30N4O4/c1-5-33-26(32)25-17(2)29(14-20-9-7-6-8-10-20)24-12-11-22(13-23(24)25)34-16-21(31)15-30-19(4)27-18(3)28-30/h6-13,21,31H,5,14-16H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.55 g/mol  logS: -4.47829  SlogP: 4.35576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082396  Sterimol/B1: 2.56725  Sterimol/B2: 3.08487  Sterimol/B3: 6.02074
  Sterimol/B4: 11.4211  Sterimol/L: 20.4337 
 
 Surface and Volume Properties
  Accessible surface: 821.385  Positive charged surface: 509.849  Negative charged surface: 306.854  Volume: 456.375
  Hydrophobic surface: 666.046  Hydrophilic surface: 155.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.