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TOSLAB-ZINC04736663

 MMsINC code: MMs03948989
Type: Neutral
Formula: C21H25ClN6O
SMILES:   Clc1cc2c([nH]cc2CCN/C(=N/C(=O)C(C)C)/Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C21H25ClN6O/c1-12(2)19(29)27-20(28-21-25-13(3)9-14(4)26-21)23-8-7-15-11-24-18-6-5-16(22)10-17(15)18/h5-6,9-12,24H,7-8H2,1-4H3,(H2,23,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.925 g/mol  logS: -5.30611  SlogP: 4.01091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909005  Sterimol/B1: 4.84476  Sterimol/B2: 5.78568  Sterimol/B3: 6.20571
  Sterimol/B4: 7.5683  Sterimol/L: 16.9903 
 
 Surface and Volume Properties
  Accessible surface: 713.054  Positive charged surface: 434.667  Negative charged surface: 274.077  Volume: 395.125
  Hydrophobic surface: 555.183  Hydrophilic surface: 157.871
 
 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.