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ENAMINE-ZINC02632815

 MMsINC code: MMs01263435
Type: Neutral
Formula: C21H18ClN5O2
SMILES:   Clc1cc(NC(=O)CN2C(=Nc3n(ncc3C2=O)-c2ccccc2)C)ccc1C
InChI:   InChI=1/C21H18ClN5O2/c1-13-8-9-15(10-18(13)22)25-19(28)12-26-14(2)24-20-17(21(26)29)11-23-27(20)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.861 g/mol  logS: -5.44918  SlogP: 3.97852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09611  Sterimol/B1: 2.54262  Sterimol/B2: 3.79431  Sterimol/B3: 5.76682
  Sterimol/B4: 6.68276  Sterimol/L: 19.6922 
 
 Surface and Volume Properties
  Accessible surface: 667.691  Positive charged surface: 357.178  Negative charged surface: 310.512  Volume: 369
  Hydrophobic surface: 569.833  Hydrophilic surface: 97.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.