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COMGENEX-ZINC06736098

 MMsINC code: MMs01198107
Type: Neutral
Formula: C26H34N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCCCC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H34N2O2/c1-4-6-7-8-15-27-25(29)17-23(20-12-9-13-21(16-20)30-3)24-18-28-26-19(5-2)11-10-14-22(24)26/h9-14,16,18,23,28H,4-8,15,17H2,1-3H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -6.20747  SlogP: 5.95737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683247  Sterimol/B1: 3.69763  Sterimol/B2: 4.27848  Sterimol/B3: 5.41303
  Sterimol/B4: 10.5083  Sterimol/L: 21.5519 
 
 Surface and Volume Properties
  Accessible surface: 778.432  Positive charged surface: 560.562  Negative charged surface: 213.865  Volume: 434
  Hydrophobic surface: 655.674  Hydrophilic surface: 122.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.