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COMGENEX-ZINC06740593

 MMsINC code: MMs01199430
Type: Neutral
Formula: C26H30N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC1CCCCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H30N2O3/c1-2-17-7-6-10-20-22(15-27-26(17)20)21(14-25(29)28-19-8-4-3-5-9-19)18-11-12-23-24(13-18)31-16-30-23/h6-7,10-13,15,19,21,27H,2-5,8-9,14,16H2,1H3,(H,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.50869  SlogP: 5.42987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858452  Sterimol/B1: 3.17417  Sterimol/B2: 4.82435  Sterimol/B3: 5.74999
  Sterimol/B4: 8.10729  Sterimol/L: 19.2098 
 
 Surface and Volume Properties
  Accessible surface: 718.651  Positive charged surface: 506.369  Negative charged surface: 208.255  Volume: 417.875
  Hydrophobic surface: 578.124  Hydrophilic surface: 140.527
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.