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COMGENEX-ZINC06735786

 MMsINC code: MMs01197929
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(CC(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OCC)=O)C)CC=C)c1ccccc1
InChI:   InChI=1/C24H30N2O5/c1-7-14-26(20(27)15-31-19-12-10-9-11-13-19)18(5)23(28)21-16(3)22(24(29)30-8-2)25(6)17(21)4/h7,9-13,18H,1,8,14-15H2,2-6H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.09748  SlogP: 3.84264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123675  Sterimol/B1: 2.48704  Sterimol/B2: 4.40685  Sterimol/B3: 5.17461
  Sterimol/B4: 9.22534  Sterimol/L: 18.2411 
 
 Surface and Volume Properties
  Accessible surface: 722.15  Positive charged surface: 465.731  Negative charged surface: 256.418  Volume: 424.875
  Hydrophobic surface: 561.626  Hydrophilic surface: 160.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.