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IFLAB-ZINC05258030

 MMsINC code: MMs02087119
Type: Neutral
Formula: C22H29N5O3
SMILES:   OC(=O)C(NCCN(CC)CC)CC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C22H29N5O3/c1-3-27(4-2)15-14-23-20(22(29)30)16-21(28)24-17-10-12-19(13-11-17)26-25-18-8-6-5-7-9-18/h5-13,20,23H,3-4,14-16H2,1-2H3,(H,24,28)(H,29,30)/b26-25-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -3.67678  SlogP: 3.8152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116198  Sterimol/B1: 2.32183  Sterimol/B2: 3.86779  Sterimol/B3: 6.17948
  Sterimol/B4: 9.58167  Sterimol/L: 17.6103 
 
 Surface and Volume Properties
  Accessible surface: 737.393  Positive charged surface: 479.612  Negative charged surface: 257.781  Volume: 403.625
  Hydrophobic surface: 562.328  Hydrophilic surface: 175.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.