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PUBCHEM-ZINC03100300

 MMsINC code: MMs02993519
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1ccccc1C(=O)Nc1n(ncc1C(=O)N1CCCCC1)-c1ccccc1
InChI:   InChI=1/C22H21ClN4O2/c23-19-12-6-5-11-17(19)21(28)25-20-18(22(29)26-13-7-2-8-14-26)15-24-27(20)16-9-3-1-4-10-16/h1,3-6,9-12,15H,2,7-8,13-14H2,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -5.34862  SlogP: 4.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843707  Sterimol/B1: 2.79106  Sterimol/B2: 3.09819  Sterimol/B3: 4.61435
  Sterimol/B4: 9.82864  Sterimol/L: 14.8009 
 
 Surface and Volume Properties
  Accessible surface: 643.74  Positive charged surface: 385.446  Negative charged surface: 258.294  Volume: 374.75
  Hydrophobic surface: 588.792  Hydrophilic surface: 54.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.