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COMGENEX-ZINC06834604

 MMsINC code: MMs01213646
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O3/c1-14(2)24-22(25)12-17(15-9-10-20(26-3)21(11-15)27-4)18-13-23-19-8-6-5-7-16(18)19/h5-11,13-14,17,23H,12H2,1-4H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.16194  SlogP: 4.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243472  Sterimol/B1: 3.00624  Sterimol/B2: 4.17052  Sterimol/B3: 6.04825
  Sterimol/B4: 9.56304  Sterimol/L: 16.5018 
 
 Surface and Volume Properties
  Accessible surface: 670.342  Positive charged surface: 483.069  Negative charged surface: 184.799  Volume: 367.125
  Hydrophobic surface: 546.067  Hydrophilic surface: 124.275
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.