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COMGENEX-ZINC04573646

 MMsINC code: MMs01148327
Type: Neutral
Formula: C24H28ClN3O2
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(CCC)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C24H28ClN3O2/c1-3-14-28(24(29)26-21-10-12-23(13-11-21)30-4-2)18-22-9-6-15-27(22)17-19-7-5-8-20(25)16-19/h5-13,15-16H,3-4,14,17-18H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.96 g/mol  logS: -4.98901  SlogP: 6.5654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714215  Sterimol/B1: 2.27383  Sterimol/B2: 5.02284  Sterimol/B3: 5.43243
  Sterimol/B4: 9.491  Sterimol/L: 21.0873 
 
 Surface and Volume Properties
  Accessible surface: 756.367  Positive charged surface: 438.049  Negative charged surface: 318.318  Volume: 422.125
  Hydrophobic surface: 647.532  Hydrophilic surface: 108.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.