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COMGENEX-ZINC06773626

 MMsINC code: MMs01205561
Type: Neutral
Formula: C21H25ClN4O3
SMILES:   Clc1cc2nc(nc(N(Cc3occc3)CCC(=O)NCCOC)c2cc1)CC
InChI:   InChI=1/C21H25ClN4O3/c1-3-19-24-18-13-15(22)6-7-17(18)21(25-19)26(14-16-5-4-11-29-16)10-8-20(27)23-9-12-28-2/h4-7,11,13H,3,8-10,12,14H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.909 g/mol  logS: -5.01804  SlogP: 3.86427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154  Sterimol/B1: 2.19311  Sterimol/B2: 2.56583  Sterimol/B3: 7.73219
  Sterimol/B4: 9.49634  Sterimol/L: 19.1007 
 
 Surface and Volume Properties
  Accessible surface: 715.347  Positive charged surface: 459.598  Negative charged surface: 251.969  Volume: 394.25
  Hydrophobic surface: 610.138  Hydrophilic surface: 105.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.