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CHEMSTAR-ZINC04065218

 MMsINC code: MMs01093562
Type: Neutral
Formula: C27H26N4O3
SMILES:   Oc1cc(C)c(N=Nc2cc(C(=O)Nc3ccccc3N(C)C)c(O)c3c2cccc3)cc1C
InChI:   InChI=1/C27H26N4O3/c1-16-14-25(32)17(2)13-22(16)29-30-23-15-20(26(33)19-10-6-5-9-18(19)23)27(34)28-21-11-7-8-12-24(21)31(3)4/h5-15,32-33H,1-4H3,(H,28,34)/b30-29+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.53 g/mol  logS: -6.65  SlogP: 6.60154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373107  Sterimol/B1: 3.20142  Sterimol/B2: 4.11248  Sterimol/B3: 4.75975
  Sterimol/B4: 9.84357  Sterimol/L: 18.0701 
 
 Surface and Volume Properties
  Accessible surface: 735.686  Positive charged surface: 465.108  Negative charged surface: 259.957  Volume: 441.25
  Hydrophobic surface: 633.582  Hydrophilic surface: 102.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.