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IBS-ZINC05452095

 MMsINC code: MMs01948843
Type: Neutral
Formula: C22H21N5O
SMILES:   O=C(Nc1ccc(NC=2n3ncc(c3N=C(C)C=2C)-c2ccccc2)cc1)C
InChI:   InChI=1/C22H21N5O/c1-14-15(2)24-22-20(17-7-5-4-6-8-17)13-23-27(22)21(14)26-19-11-9-18(10-12-19)25-16(3)28/h4-13,26H,1-3H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.444 g/mol  logS: -5.50894  SlogP: 4.9151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835252  Sterimol/B1: 2.05601  Sterimol/B2: 3.66636  Sterimol/B3: 4.3107
  Sterimol/B4: 10.217  Sterimol/L: 17.614 
 
 Surface and Volume Properties
  Accessible surface: 658.073  Positive charged surface: 408.342  Negative charged surface: 249.73  Volume: 366.75
  Hydrophobic surface: 570.27  Hydrophilic surface: 87.803
 
 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.