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CHEMDIV-ZINC06802886

 MMsINC code: MMs01029992
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)Cn2ncc3c2-c2c(OC3)cccc2)cc1
InChI:   InChI=1/C22H21ClN4O2/c23-17-5-7-18(8-6-17)25-9-11-26(12-10-25)21(28)14-27-22-16(13-24-27)15-29-20-4-2-1-3-19(20)22/h1-8,13H,9-12,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -4.95435  SlogP: 3.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757339  Sterimol/B1: 3.19743  Sterimol/B2: 3.45547  Sterimol/B3: 4.18681
  Sterimol/B4: 7.37097  Sterimol/L: 18.4759 
 
 Surface and Volume Properties
  Accessible surface: 651.317  Positive charged surface: 399.387  Negative charged surface: 251.93  Volume: 372.75
  Hydrophobic surface: 569.969  Hydrophilic surface: 81.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.