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IBS-ZINC02252926

 MMsINC code: MMs01815726
Type: Neutral
Formula: C23H19N5O2
SMILES:   O1CCCC1CN1C=Nc2n(c3nc4c(nc3c2C1=O)cccc4)-c1ccccc1
InChI:   InChI=1/C23H19N5O2/c29-23-19-20-22(26-18-11-5-4-10-17(18)25-20)28(15-7-2-1-3-8-15)21(19)24-14-27(23)13-16-9-6-12-30-16/h1-5,7-8,10-11,14,16H,6,9,12-13H2/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.438 g/mol  logS: -5.97341  SlogP: 3.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672883  Sterimol/B1: 2.45273  Sterimol/B2: 3.73751  Sterimol/B3: 3.81984
  Sterimol/B4: 11.7063  Sterimol/L: 17.059 
 
 Surface and Volume Properties
  Accessible surface: 666.249  Positive charged surface: 429.552  Negative charged surface: 236.697  Volume: 370.875
  Hydrophobic surface: 565.723  Hydrophilic surface: 100.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.