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IBS-ZINC02257783

 MMsINC code: MMs01816880
Type: Neutral
Formula: C23H22N6O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(\N=C\c2ccccc2)c1N)cccc3
InChI:   InChI=1/C23H22N6O2/c24-21-19(23(30)25-14-16-9-6-12-31-16)20-22(28-18-11-5-4-10-17(18)27-20)29(21)26-13-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16H,6,9,12,14,24H2,(H,25,30)/b26-13+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.469 g/mol  logS: -5.42684  SlogP: 2.9577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746807  Sterimol/B1: 2.097  Sterimol/B2: 3.62115  Sterimol/B3: 4.80071
  Sterimol/B4: 12.087  Sterimol/L: 18.4737 
 
 Surface and Volume Properties
  Accessible surface: 745.146  Positive charged surface: 475.206  Negative charged surface: 269.94  Volume: 395.375
  Hydrophobic surface: 586.243  Hydrophilic surface: 158.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.