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COMGENEX-ZINC06735361

 MMsINC code: MMs01197680
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O4/c1-26-11-10-23-22(25)13-17(15-8-9-20(27-2)21(12-15)28-3)18-14-24-19-7-5-4-6-16(18)19/h4-9,12,14,17,24H,10-11,13H2,1-3H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -3.65016  SlogP: 3.4697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197978  Sterimol/B1: 2.34676  Sterimol/B2: 4.86835  Sterimol/B3: 5.25858
  Sterimol/B4: 11.3941  Sterimol/L: 17.2053 
 
 Surface and Volume Properties
  Accessible surface: 693.815  Positive charged surface: 540.951  Negative charged surface: 150.634  Volume: 378.25
  Hydrophobic surface: 601.008  Hydrophilic surface: 92.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.