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CHEMBRIDGE-ZINC01212952

 MMsINC code: MMs00688799
Type: Neutral
Formula: C20H19ClN4O2
SMILES:   Clc1ccccc1C(=O)Nc1n(ncc1C(=O)NC(C)C)-c1ccccc1
InChI:   InChI=1/C20H19ClN4O2/c1-13(2)23-20(27)16-12-22-25(14-8-4-3-5-9-14)18(16)24-19(26)15-10-6-7-11-17(15)21/h3-13H,1-2H3,(H,23,27)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.851 g/mol  logS: -5.35488  SlogP: 3.9162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745948  Sterimol/B1: 2.15354  Sterimol/B2: 5.6689  Sterimol/B3: 6.04111
  Sterimol/B4: 6.86625  Sterimol/L: 15.4528 
 
 Surface and Volume Properties
  Accessible surface: 625.937  Positive charged surface: 355.135  Negative charged surface: 270.802  Volume: 353.875
  Hydrophobic surface: 527.765  Hydrophilic surface: 98.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.