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PUBCHEM-ZINC02841609

 MMsINC code: MMs02935433
Type: Neutral
Formula: C27H24N4O3
SMILES:   O(c1cn[nH]c1-c1ccc(OCc2cn(nc2)-c2ccccc2)cc1O)c1ccc(cc1)CC
InChI:   InChI=1/C27H24N4O3/c1-2-19-8-10-22(11-9-19)34-26-16-28-30-27(26)24-13-12-23(14-25(24)32)33-18-20-15-29-31(17-20)21-6-4-3-5-7-21/h3-17,32H,2,18H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.514 g/mol  logS: -6.59819  SlogP: 6.16807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299662  Sterimol/B1: 2.03875  Sterimol/B2: 3.55275  Sterimol/B3: 4.12343
  Sterimol/B4: 9.86015  Sterimol/L: 23.0947 
 
 Surface and Volume Properties
  Accessible surface: 799.435  Positive charged surface: 495.024  Negative charged surface: 304.412  Volume: 436.75
  Hydrophobic surface: 639.304  Hydrophilic surface: 160.131
 
 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.