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PUBCHEM-ZINC00644287

 MMsINC code: MMs02719299
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1ccccc1-n1ncc(C(=O)N2CCc3c(C2)cccc3)c1NC(=O)CC
InChI:   InChI=1/C22H21ClN4O2/c1-2-20(28)25-21-17(13-24-27(21)19-10-6-5-9-18(19)23)22(29)26-12-11-15-7-3-4-8-16(15)14-26/h3-10,13H,2,11-12,14H2,1H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=130.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -4.98747  SlogP: 4.33907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11202  Sterimol/B1: 2.38323  Sterimol/B2: 3.97789  Sterimol/B3: 4.78367
  Sterimol/B4: 7.86875  Sterimol/L: 15.9888 
 
 Surface and Volume Properties
  Accessible surface: 653.057  Positive charged surface: 384.545  Negative charged surface: 268.512  Volume: 377.75
  Hydrophobic surface: 569.092  Hydrophilic surface: 83.965
 
 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.