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ASINEX-ZINC01224856

 MMsINC code: MMs00233029
Type: Neutral
Formula: C25H26N6O3
SMILES:   O1CCCC1Cn1nnnc1C(N1CCc2c1cccc2)c1cc2c(nc1O)cc(OC)cc2
InChI:   InChI=1/C25H26N6O3/c1-33-18-9-8-17-13-20(25(32)26-21(17)14-18)23(30-11-10-16-5-2-3-7-22(16)30)24-27-28-29-31(24)15-19-6-4-12-34-19/h2-3,5,7-9,13-14,19,23H,4,6,10-12,15H2,1H3,(H,26,32)/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.522 g/mol  logS: -3.99162  SlogP: 3.62847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106598  Sterimol/B1: 3.41082  Sterimol/B2: 3.45544  Sterimol/B3: 5.18508
  Sterimol/B4: 8.04045  Sterimol/L: 18.9845 
 
 Surface and Volume Properties
  Accessible surface: 697.579  Positive charged surface: 445.265  Negative charged surface: 216.122  Volume: 426.375
  Hydrophobic surface: 581.718  Hydrophilic surface: 115.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.