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COMGENEX-ZINC04876304

 MMsINC code: MMs01165496
Type: Neutral
Formula: C21H25ClN4O3
SMILES:   ClCC(=O)N1Cc2c(nc(nc2N2CCOCC2)Cc2cc(OC)ccc2)CC1
InChI:   InChI=1/C21H25ClN4O3/c1-28-16-4-2-3-15(11-16)12-19-23-18-5-6-26(20(27)13-22)14-17(18)21(24-19)25-7-9-29-10-8-25/h2-4,11H,5-10,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.909 g/mol  logS: -3.64523  SlogP: 2.30244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162724  Sterimol/B1: 3.64092  Sterimol/B2: 4.98274  Sterimol/B3: 5.70869
  Sterimol/B4: 8.13547  Sterimol/L: 15.225 
 
 Surface and Volume Properties
  Accessible surface: 686.069  Positive charged surface: 496.706  Negative charged surface: 189.363  Volume: 386.625
  Hydrophobic surface: 535.575  Hydrophilic surface: 150.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.