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COMGENEX-ZINC06774173

 MMsINC code: MMs01206192
Type: Neutral
Formula: C21H22ClN5O2
SMILES:   Clc1cc2nc(nc(NCCNC(=O)Nc3ccc(OC)cc3)c2cc1)C1CC1
InChI:   InChI=1/C21H22ClN5O2/c1-29-16-7-5-15(6-8-16)25-21(28)24-11-10-23-20-17-9-4-14(22)12-18(17)26-19(27-20)13-2-3-13/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,26,27)(H2,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.893 g/mol  logS: -5.15825  SlogP: 4.4028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116955  Sterimol/B1: 2.73385  Sterimol/B2: 3.23772  Sterimol/B3: 5.88999
  Sterimol/B4: 6.3291  Sterimol/L: 22.388 
 
 Surface and Volume Properties
  Accessible surface: 727.177  Positive charged surface: 455.924  Negative charged surface: 267.072  Volume: 382.875
  Hydrophobic surface: 567.588  Hydrophilic surface: 159.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.