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IBS-ZINC05489471

 MMsINC code: MMs01953555
Type: Neutral
Formula: C23H23N7O
SMILES:   O=C(NC1CCCCC1)c1c2nc3c(nc2n(\N=C\c2ncccc2)c1N)cccc3
InChI:   InChI=1/C23H23N7O/c24-21-19(23(31)27-15-8-2-1-3-9-15)20-22(29-18-12-5-4-11-17(18)28-20)30(21)26-14-16-10-6-7-13-25-16/h4-7,10-15H,1-3,8-9,24H2,(H,27,31)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.485 g/mol  logS: -5.09774  SlogP: 3.5064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423903  Sterimol/B1: 2.50952  Sterimol/B2: 3.51854  Sterimol/B3: 4.26121
  Sterimol/B4: 11.4012  Sterimol/L: 18.9364 
 
 Surface and Volume Properties
  Accessible surface: 720.659  Positive charged surface: 476.175  Negative charged surface: 244.484  Volume: 395.625
  Hydrophobic surface: 563.226  Hydrophilic surface: 157.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.