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ENAMINE-ZINC06566857

 MMsINC code: MMs01675817
Type: Neutral
Formula: C23H19ClN4O2
SMILES:   Clc1ccccc1C(=O)NCCC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H19ClN4O2/c24-18-6-2-1-5-17(18)23(30)25-14-13-21(29)26-16-11-9-15(10-12-16)22-27-19-7-3-4-8-20(19)28-22/h1-12H,13-14H2,(H,25,30)(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.884 g/mol  logS: -7.24901  SlogP: 4.6419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00641472  Sterimol/B1: 2.2444  Sterimol/B2: 3.47603  Sterimol/B3: 3.69649
  Sterimol/B4: 6.13609  Sterimol/L: 24.71 
 
 Surface and Volume Properties
  Accessible surface: 710.355  Positive charged surface: 389.048  Negative charged surface: 321.307  Volume: 385.625
  Hydrophobic surface: 601.49  Hydrophilic surface: 108.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.