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COMGENEX-ZINC06773805

 MMsINC code: MMs01205769
Type: Neutral
Formula: C24H26N4O3
SMILES:   o1cccc1-c1nc(N(CC(C)C)CCC(=O)NCc2occc2)c2c(n1)cccc2
InChI:   InChI=1/C24H26N4O3/c1-17(2)16-28(12-11-22(29)25-15-18-7-5-13-30-18)24-19-8-3-4-9-20(19)26-23(27-24)21-10-6-14-31-21/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -6.93091  SlogP: 4.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178825  Sterimol/B1: 1.9693  Sterimol/B2: 5.0138  Sterimol/B3: 7.59099
  Sterimol/B4: 8.6498  Sterimol/L: 19.1913 
 
 Surface and Volume Properties
  Accessible surface: 746.564  Positive charged surface: 438.634  Negative charged surface: 306.065  Volume: 412.375
  Hydrophobic surface: 606.296  Hydrophilic surface: 140.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.