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CHEMDIV-ZINC06737816

MMsINC code: MMs01006065

Type: Neutral
Formula: C22H23N5O3
SMILES:   O(C)c1cc(NC(=O)CCC=2C(=Nc3n(nc4ncccc34)C=2C)C)ccc1OC
InChI:   InChI=1/C22H23N5O3/c1-13-16(14(2)27-22(24-13)17-6-5-11-23-21(17)26-27)8-10-20(28)25-15-7-9-18(29-3)19(12-15)30-4/h5-7,9,11-12H,8,10H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -4.91298  SlogP: 4.2044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411408  Sterimol/B1: 2.26385  Sterimol/B2: 3.6967  Sterimol/B3: 5.7108
  Sterimol/B4: 6.35402  Sterimol/L: 21.9029 
 
 Surface and Volume Properties
  Accessible surface: 698.377  Positive charged surface: 479.521  Negative charged surface: 212.77  Volume: 383.5
  Hydrophobic surface: 575.217  Hydrophilic surface: 123.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.