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MAYBRIDGE-ZINC01046663

 MMsINC code: MMs02156508
Type: Neutral
Formula: C21H21ClN4O3
SMILES:   Clc1ccc(NC(=O)Nc2ccc(-n3nc(C)c(C(OCC)=O)c3C)cc2)cc1
InChI:   InChI=1/C21H21ClN4O3/c1-4-29-20(27)19-13(2)25-26(14(19)3)18-11-9-17(10-12-18)24-21(28)23-16-7-5-15(22)6-8-16/h5-12H,4H2,1-3H3,(H2,23,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.877 g/mol  logS: -5.47597  SlogP: 4.96324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342089  Sterimol/B1: 2.05708  Sterimol/B2: 3.67193  Sterimol/B3: 5.29885
  Sterimol/B4: 5.75228  Sterimol/L: 22.8487 
 
 Surface and Volume Properties
  Accessible surface: 717.407  Positive charged surface: 392.933  Negative charged surface: 324.474  Volume: 379.75
  Hydrophobic surface: 587.331  Hydrophilic surface: 130.076
 
 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.