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COMGENEX-ZINC04355725

 MMsINC code: MMs01132069
Type: Neutral
Formula: C26H38N2O3
SMILES:   O(C)c1cc(ccc1)Cn1cccc1CN(CC1CCCCC1)CC(O)COCC=C
InChI:   InChI=1/C26H38N2O3/c1-3-15-31-21-25(29)20-27(17-22-9-5-4-6-10-22)19-24-12-8-14-28(24)18-23-11-7-13-26(16-23)30-2/h3,7-8,11-14,16,22,25,29H,1,4-6,9-10,15,17-21H2,2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.601 g/mol  logS: -4.17546  SlogP: 5.0236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192551  Sterimol/B1: 2.38907  Sterimol/B2: 4.22364  Sterimol/B3: 8.16969
  Sterimol/B4: 10.1337  Sterimol/L: 17.3969 
 
 Surface and Volume Properties
  Accessible surface: 767.455  Positive charged surface: 542.678  Negative charged surface: 224.777  Volume: 449.75
  Hydrophobic surface: 633.9  Hydrophilic surface: 133.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01132070
COMGENEX-ZINC04355725