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IBS-ZINC02260060

 MMsINC code: MMs01817399
Type: Neutral
Formula: C27H24N4O
SMILES:   OCCNc1ncnc2n(Cc3ccccc3)c(c(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H24N4O/c32-17-16-28-26-24-23(21-12-6-2-7-13-21)25(22-14-8-3-9-15-22)31(27(24)30-19-29-26)18-20-10-4-1-5-11-20/h1-15,19,32H,16-18H2,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.20335  SlogP: 5.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155115  Sterimol/B1: 2.36699  Sterimol/B2: 3.93744  Sterimol/B3: 6.12221
  Sterimol/B4: 8.82988  Sterimol/L: 14.9396 
 
 Surface and Volume Properties
  Accessible surface: 681.987  Positive charged surface: 467.777  Negative charged surface: 209.705  Volume: 422
  Hydrophobic surface: 576.386  Hydrophilic surface: 105.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.