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COMGENEX-ZINC04186721

 MMsINC code: MMs01130269
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C(=O)CNC(=O)Nc1cc(C(=O)NCCc2ccccc2)c(N(C)C)cc1)CC
InChI:   InChI=1/C22H28N4O4/c1-4-30-20(27)15-24-22(29)25-17-10-11-19(26(2)3)18(14-17)21(28)23-13-12-16-8-6-5-7-9-16/h5-11,14H,4,12-13,15H2,1-3H3,(H,23,28)(H2,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -4.06648  SlogP: 2.40967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0463504  Sterimol/B1: 3.42226  Sterimol/B2: 4.07995  Sterimol/B3: 5.28567
  Sterimol/B4: 9.76631  Sterimol/L: 18.7128 
 
 Surface and Volume Properties
  Accessible surface: 763.682  Positive charged surface: 550.456  Negative charged surface: 213.226  Volume: 406.75
  Hydrophobic surface: 599.737  Hydrophilic surface: 163.945
 
 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.