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COMGENEX-ZINC06711878

 MMsINC code: MMs01191593
Type: Neutral
Formula: C22H33N3O4
SMILES:   O(C(=O)CCC(=O)Nc1cc(C(=O)NC(CC)C)c(N2CCCCC2)cc1)CC
InChI:   InChI=1/C22H33N3O4/c1-4-16(3)23-22(28)18-15-17(24-20(26)11-12-21(27)29-5-2)9-10-19(18)25-13-7-6-8-14-25/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,23,28)(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.523 g/mol  logS: -3.77007  SlogP: 3.487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509064  Sterimol/B1: 2.06637  Sterimol/B2: 2.49097  Sterimol/B3: 5.55281
  Sterimol/B4: 10.8685  Sterimol/L: 20.2355 
 
 Surface and Volume Properties
  Accessible surface: 754.287  Positive charged surface: 565.04  Negative charged surface: 189.247  Volume: 407.875
  Hydrophobic surface: 582.011  Hydrophilic surface: 172.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.