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COMGENEX-ZINC06739864

 MMsINC code: MMs01198722
Type: Neutral
Formula: C26H34N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCCCC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H34N2O3/c1-5-7-8-14-27-25(29)16-21(19-12-13-23(30-3)24(15-19)31-4)22-17-28-26-18(6-2)10-9-11-20(22)26/h9-13,15,17,21,28H,5-8,14,16H2,1-4H3,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.74263  SlogP: 5.57587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147198  Sterimol/B1: 3.08734  Sterimol/B2: 4.27715  Sterimol/B3: 5.2578
  Sterimol/B4: 9.83128  Sterimol/L: 19.9218 
 
 Surface and Volume Properties
  Accessible surface: 787.374  Positive charged surface: 595.274  Negative charged surface: 189.293  Volume: 441.125
  Hydrophobic surface: 659.978  Hydrophilic surface: 127.396
 
 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.