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COMGENEX-ZINC04508149

 MMsINC code: MMs01143128
Type: Neutral
Formula: C24H33N3O4
SMILES:   O=C1NC(C(C(OC(C)C)=O)=C(N1CC)C)c1cc(NC(=O)C2CCCCC2)ccc1
InChI:   InChI=1/C24H33N3O4/c1-5-27-16(4)20(23(29)31-15(2)3)21(26-24(27)30)18-12-9-13-19(14-18)25-22(28)17-10-7-6-8-11-17/h9,12-15,17,21H,5-8,10-11H2,1-4H3,(H,25,28)(H,26,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -5.44981  SlogP: 4.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667419  Sterimol/B1: 2.4585  Sterimol/B2: 3.4792  Sterimol/B3: 4.94057
  Sterimol/B4: 7.82455  Sterimol/L: 19.2057 
 
 Surface and Volume Properties
  Accessible surface: 689.735  Positive charged surface: 486.128  Negative charged surface: 203.607  Volume: 425.625
  Hydrophobic surface: 542.871  Hydrophilic surface: 146.864
 
 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.