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CHEMBRIDGE-ZINC00898720

 MMsINC code: MMs00645506
Type: Neutral
Formula: C28H30N4O4
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(OCC(O)Cn2c3c(nc2C)cccc3)cc1
InChI:   InChI=1/C28H30N4O4/c1-19-29-25-7-3-5-9-27(25)31(19)15-21(33)17-35-23-11-13-24(14-12-23)36-18-22(34)16-32-20(2)30-26-8-4-6-10-28(26)32/h3-14,21-22,33-34H,15-18H2,1-2H3/t21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=118.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.572 g/mol  logS: -5.28124  SlogP: 4.41544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272908  Sterimol/B1: 2.24175  Sterimol/B2: 2.51802  Sterimol/B3: 5.68271
  Sterimol/B4: 8.55848  Sterimol/L: 25.6372 
 
 Surface and Volume Properties
  Accessible surface: 834.046  Positive charged surface: 505.47  Negative charged surface: 328.577  Volume: 474.875
  Hydrophobic surface: 709.31  Hydrophilic surface: 124.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.