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CHEMSTAR-ZINC04106750

 MMsINC code: MMs01102719
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1ccccc1CN1C(=O)/C(/NC1=O)=C/c1ccc(N2CCCC2)cc1
InChI:   InChI=1/C21H20ClN3O2/c22-18-6-2-1-5-16(18)14-25-20(26)19(23-21(25)27)13-15-7-9-17(10-8-15)24-11-3-4-12-24/h1-2,5-10,13H,3-4,11-12,14H2,(H,23,27)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -5.35574  SlogP: 4.2995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511586  Sterimol/B1: 2.38751  Sterimol/B2: 2.85291  Sterimol/B3: 4.20461
  Sterimol/B4: 8.4933  Sterimol/L: 16.8485 
 
 Surface and Volume Properties
  Accessible surface: 617.882  Positive charged surface: 386.965  Negative charged surface: 230.917  Volume: 351.125
  Hydrophobic surface: 512.584  Hydrophilic surface: 105.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.