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COMGENEX-ZINC06735921

 MMsINC code: MMs01198008
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(C(C)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26N2O3/c1-14(2)15(3)25-23(26)11-18(16-8-9-21-22(10-16)28-13-27-21)19-12-24-20-7-5-4-6-17(19)20/h4-10,12,14-15,18,24H,11,13H2,1-3H3,(H,25,26)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.41982  SlogP: 4.5793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12675  Sterimol/B1: 2.26883  Sterimol/B2: 3.47079  Sterimol/B3: 5.05864
  Sterimol/B4: 10.3194  Sterimol/L: 17.1604 
 
 Surface and Volume Properties
  Accessible surface: 658.652  Positive charged surface: 433.481  Negative charged surface: 222.661  Volume: 376.75
  Hydrophobic surface: 485.391  Hydrophilic surface: 173.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.