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IBS-ZINC02263905

 MMsINC code: MMs01818313
Type: Neutral
Formula: C23H25N7O2
SMILES:   O(C(C)C)CCCNC(=O)c1c2nc3c(nc2n(\N=C\c2ncccc2)c1N)cccc3
InChI:   InChI=1/C23H25N7O2/c1-15(2)32-13-7-12-26-23(31)19-20-22(29-18-10-4-3-9-17(18)28-20)30(21(19)24)27-14-16-8-5-6-11-25-16/h3-6,8-11,14-15H,7,12-13,24H2,1-2H3,(H,26,31)/b27-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.5 g/mol  logS: -4.62543  SlogP: 2.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522805  Sterimol/B1: 2.64393  Sterimol/B2: 3.82092  Sterimol/B3: 5.95434
  Sterimol/B4: 10.6149  Sterimol/L: 20.9294 
 
 Surface and Volume Properties
  Accessible surface: 788.191  Positive charged surface: 520.756  Negative charged surface: 267.434  Volume: 414.375
  Hydrophobic surface: 573.992  Hydrophilic surface: 214.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.