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COMGENEX-ZINC04630311

 MMsINC code: MMs01152547
Type: Neutral
Formula: C21H25ClN4O3
SMILES:   Clc1ccc(NC(=O)Nc2cc(C(=O)NCCOC)c(N3CCCC3)cc2)cc1
InChI:   InChI=1/C21H25ClN4O3/c1-29-13-10-23-20(27)18-14-17(8-9-19(18)26-11-2-3-12-26)25-21(28)24-16-6-4-15(22)5-7-16/h4-9,14H,2-3,10-13H2,1H3,(H,23,27)(H2,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.909 g/mol  logS: -4.7549  SlogP: 3.9604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533586  Sterimol/B1: 1.969  Sterimol/B2: 2.97771  Sterimol/B3: 4.07
  Sterimol/B4: 12.7381  Sterimol/L: 18.4169 
 
 Surface and Volume Properties
  Accessible surface: 715.223  Positive charged surface: 495.513  Negative charged surface: 219.71  Volume: 392
  Hydrophobic surface: 606.604  Hydrophilic surface: 108.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.