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ENAMINE-ZINC06548992

 MMsINC code: MMs01670465
Type: Neutral
Formula: C21H17ClN4O3
SMILES:   Clc1cc(NC(=O)COC(=O)c2c(n(nc2C)-c2ccccc2)C)ccc1C#N
InChI:   InChI=1/C21H17ClN4O3/c1-13-20(14(2)26(25-13)17-6-4-3-5-7-17)21(28)29-12-19(27)24-16-9-8-15(11-23)18(22)10-16/h3-10H,12H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=113.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.845 g/mol  logS: -5.62895  SlogP: 3.80972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707572  Sterimol/B1: 2.12037  Sterimol/B2: 2.24107  Sterimol/B3: 6.05603
  Sterimol/B4: 8.68553  Sterimol/L: 20.8393 
 
 Surface and Volume Properties
  Accessible surface: 698.507  Positive charged surface: 344.885  Negative charged surface: 353.622  Volume: 369.125
  Hydrophobic surface: 530.49  Hydrophilic surface: 168.017
 
 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.