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PUBCHEM-ZINC01101573

 MMsINC code: MMs02770319
Type: Neutral
Formula: C30H27N7O6
SMILES:   O(c1ccc(cc1OC)\C=N\c1n2c(nc1-c1cc(OC)c(O)cc1)C=CC=C2)c1nc2N(
C)C(=O)N(C)C(=O)c2n1C
InChI:   InChI=1/C30H27N7O6/c1-34-25-27(35(2)30(40)36(3)28(25)39)33-29(34)43-20-12-9-17(14-22(20)42-5)16-31-26-24(32-23-8-6-7-13-37(23)26)18-10-11-19(38)21(15-18)41-4/h6-16,38H,1-5H3/b31-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.589 g/mol  logS: -6.67361  SlogP: 5.0478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173909  Sterimol/B1: 4.66911  Sterimol/B2: 4.92616  Sterimol/B3: 7.37253
  Sterimol/B4: 8.38779  Sterimol/L: 20.3886 
 
 Surface and Volume Properties
  Accessible surface: 907.022  Positive charged surface: 662.851  Negative charged surface: 244.171  Volume: 526.125
  Hydrophobic surface: 728.334  Hydrophilic surface: 178.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.