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COMGENEX-ZINC04508596

 MMsINC code: MMs01143224
Type: Neutral
Formula: C22H33N3O3
SMILES:   O=C(N(CC(=O)NCC(=O)Nc1cc(ccc1)C)C1CCCCC1)CCCC
InChI:   InChI=1/C22H33N3O3/c1-3-4-13-22(28)25(19-11-6-5-7-12-19)16-21(27)23-15-20(26)24-18-10-8-9-17(2)14-18/h8-10,14,19H,3-7,11-13,15-16H2,1-2H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -5.01075  SlogP: 3.40122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494191  Sterimol/B1: 2.50891  Sterimol/B2: 2.89853  Sterimol/B3: 4.44858
  Sterimol/B4: 11.5756  Sterimol/L: 18.969 
 
 Surface and Volume Properties
  Accessible surface: 734.716  Positive charged surface: 534.285  Negative charged surface: 200.432  Volume: 400.875
  Hydrophobic surface: 613.596  Hydrophilic surface: 121.12
 
 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.