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COMGENEX-ZINC06712908

 MMsINC code: MMs01192159
Type: Neutral
Formula: C26H34N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCCCCC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H34N2O3/c1-5-6-7-10-15-27-26(29)17-21(19-13-14-24(30-3)25(16-19)31-4)22-18-28(2)23-12-9-8-11-20(22)23/h8-9,11-14,16,18,21H,5-7,10,15,17H2,1-4H3,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.47617  SlogP: 5.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131296  Sterimol/B1: 3.74255  Sterimol/B2: 4.70975  Sterimol/B3: 5.84449
  Sterimol/B4: 9.06017  Sterimol/L: 21.0489 
 
 Surface and Volume Properties
  Accessible surface: 790.528  Positive charged surface: 613.929  Negative charged surface: 173.329  Volume: 441
  Hydrophobic surface: 711.395  Hydrophilic surface: 79.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.