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CHEMDIV-ZINC06737623

 MMsINC code: MMs01005867
Type: Neutral
Formula: C22H28N4O3
SMILES:   O(CC)c1ccc(OCC)cc1NC(=O)CCc1nc2cccnc2n1CCC
InChI:   InChI=1/C22H28N4O3/c1-4-14-26-20(24-17-8-7-13-23-22(17)26)11-12-21(27)25-18-15-16(28-5-2)9-10-19(18)29-6-3/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.70687  SlogP: 4.47637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487502  Sterimol/B1: 2.35531  Sterimol/B2: 2.52698  Sterimol/B3: 5.63651
  Sterimol/B4: 11.0797  Sterimol/L: 18.9333 
 
 Surface and Volume Properties
  Accessible surface: 745.541  Positive charged surface: 542.99  Negative charged surface: 202.551  Volume: 397.625
  Hydrophobic surface: 595.621  Hydrophilic surface: 149.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.