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TOSLAB-ZINC04740394

 MMsINC code: MMs03949022
Type: Neutral
Formula: C22H27ClN6O
SMILES:   Clc1cc2c([nH]cc2CCN/C(=N/C(=O)C(C)(C)C)/Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C22H27ClN6O/c1-13-10-14(2)27-21(26-13)29-20(28-19(30)22(3,4)5)24-9-8-15-12-25-18-7-6-16(23)11-17(15)18/h6-7,10-12,25H,8-9H2,1-5H3,(H2,24,26,27,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.952 g/mol  logS: -5.50788  SlogP: 4.40101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092165  Sterimol/B1: 4.977  Sterimol/B2: 5.57543  Sterimol/B3: 6.03785
  Sterimol/B4: 7.68086  Sterimol/L: 16.9287 
 
 Surface and Volume Properties
  Accessible surface: 725.624  Positive charged surface: 438.088  Negative charged surface: 283.228  Volume: 411.5
  Hydrophobic surface: 559.925  Hydrophilic surface: 165.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.