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COMGENEX-ZINC04188170

 MMsINC code: MMs01130336
Type: Neutral
Formula: C22H31N3O4
SMILES:   O(C(=O)CCC(=O)Nc1cc(C(=O)NC2CC2)c(N2CCC(CC2)C)cc1)CC
InChI:   InChI=1/C22H31N3O4/c1-3-29-21(27)9-8-20(26)23-17-6-7-19(25-12-10-15(2)11-13-25)18(14-17)22(28)24-16-4-5-16/h6-7,14-16H,3-5,8-13H2,1-2H3,(H,23,26)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.98148  SlogP: 3.0969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0349857  Sterimol/B1: 3.0532  Sterimol/B2: 4.38737  Sterimol/B3: 5.48085
  Sterimol/B4: 6.8258  Sterimol/L: 22.3016 
 
 Surface and Volume Properties
  Accessible surface: 743.246  Positive charged surface: 548.382  Negative charged surface: 194.863  Volume: 400.25
  Hydrophobic surface: 540.17  Hydrophilic surface: 203.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.