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IBS-ZINC02399077

 MMsINC code: MMs01851208
Type: Neutral
Formula: C27H27N7O4
SMILES:   O(C(=O)c1cnc(nc1Nc1ccccc1C(=O)Nc1ccc(NC(=O)C)cc1)-n1nc(cc1C)
C)CC
InChI:   InChI=1/C27H27N7O4/c1-5-38-26(37)22-15-28-27(34-17(3)14-16(2)33-34)32-24(22)31-23-9-7-6-8-21(23)25(36)30-20-12-10-19(11-13-20)29-18(4)35/h6-15H,5H2,1-4H3,(H,29,35)(H,30,36)(H,28,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.558 g/mol  logS: -6.49013  SlogP: 4.41014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552422  Sterimol/B1: 1.969  Sterimol/B2: 2.76741  Sterimol/B3: 5.03698
  Sterimol/B4: 12.9212  Sterimol/L: 21.1432 
 
 Surface and Volume Properties
  Accessible surface: 855.593  Positive charged surface: 567.369  Negative charged surface: 288.224  Volume: 479.75
  Hydrophobic surface: 688.918  Hydrophilic surface: 166.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.