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IBS-ZINC02195776

 MMsINC code: MMs01798766
Type: Neutral
Formula: C22H22ClN5O2
SMILES:   Clc1ccccc1-n1c2nc3c(nc2c(C(=O)NCCCOCC)c1N)cccc3
InChI:   InChI=1/C22H22ClN5O2/c1-2-30-13-7-12-25-22(29)18-19-21(27-16-10-5-4-9-15(16)26-19)28(20(18)24)17-11-6-3-8-14(17)23/h3-6,8-11H,2,7,12-13,24H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.904 g/mol  logS: -5.95445  SlogP: 3.9657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585995  Sterimol/B1: 2.77787  Sterimol/B2: 5.69676  Sterimol/B3: 5.97168
  Sterimol/B4: 8.00718  Sterimol/L: 19.1668 
 
 Surface and Volume Properties
  Accessible surface: 731.516  Positive charged surface: 451.051  Negative charged surface: 280.465  Volume: 393
  Hydrophobic surface: 578.451  Hydrophilic surface: 153.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.