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COMGENEX-ZINC04781498

 MMsINC code: MMs01160159
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(CCCNC(=O)c1cc(NC(=O)C)ccc1N1CCc2c(C1)cccc2)C
InChI:   InChI=1/C22H27N3O3/c1-16(26)24-19-8-9-21(20(14-19)22(27)23-11-5-13-28-2)25-12-10-17-6-3-4-7-18(17)15-25/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.96405  SlogP: 3.24037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803141  Sterimol/B1: 2.39535  Sterimol/B2: 3.7772  Sterimol/B3: 4.57221
  Sterimol/B4: 12.1299  Sterimol/L: 17.3269 
 
 Surface and Volume Properties
  Accessible surface: 699.91  Positive charged surface: 508.117  Negative charged surface: 191.793  Volume: 378.25
  Hydrophobic surface: 602.94  Hydrophilic surface: 96.97
 
 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.