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COMGENEX-ZINC00748010

 MMsINC code: MMs01127328
Type: Neutral
Formula: C26H33N3O2
SMILES:   O=C(NC1CCCCC1)c1cc(NC(=O)C(C)C)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C26H33N3O2/c1-18(2)25(30)28-22-12-13-24(29-15-14-19-8-6-7-9-20(19)17-29)23(16-22)26(31)27-21-10-4-3-5-11-21/h6-9,12-13,16,18,21H,3-5,10-11,14-15,17H2,1-2H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.49432  SlogP: 5.17267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104301  Sterimol/B1: 2.99079  Sterimol/B2: 4.23842  Sterimol/B3: 5.32091
  Sterimol/B4: 10.1135  Sterimol/L: 18.4671 
 
 Surface and Volume Properties
  Accessible surface: 741.88  Positive charged surface: 523.801  Negative charged surface: 218.079  Volume: 430.5
  Hydrophobic surface: 644.885  Hydrophilic surface: 96.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.