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IBS-ZINC05516405

 MMsINC code: MMs01954583
Type: Neutral
Formula: C22H21N5O
SMILES:   O=C(Nc1ccc(NC=2n3nc(C)c(c3N=C(C=2)C)-c2ccccc2)cc1)C
InChI:   InChI=1/C22H21N5O/c1-14-13-20(25-19-11-9-18(10-12-19)24-16(3)28)27-22(23-14)21(15(2)26-27)17-7-5-4-6-8-17/h4-13,25H,1-3H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.444 g/mol  logS: -5.80538  SlogP: 4.83342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997045  Sterimol/B1: 2.15796  Sterimol/B2: 2.87185  Sterimol/B3: 5.48132
  Sterimol/B4: 9.09769  Sterimol/L: 17.231 
 
 Surface and Volume Properties
  Accessible surface: 659.988  Positive charged surface: 400.911  Negative charged surface: 259.077  Volume: 364.875
  Hydrophobic surface: 569.261  Hydrophilic surface: 90.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.