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COMGENEX-ZINC06833961

 MMsINC code: MMs01213196
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1ccccc1C(CC(=O)NCCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O3/c1-26-13-7-12-23-22(25)14-18(17-9-4-6-11-21(17)27-2)19-15-24-20-10-5-3-8-16(19)20/h3-6,8-11,15,18,24H,7,12-14H2,1-2H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.80155  SlogP: 3.8512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139971  Sterimol/B1: 3.45462  Sterimol/B2: 4.77863  Sterimol/B3: 5.21454
  Sterimol/B4: 7.45263  Sterimol/L: 19.1013 
 
 Surface and Volume Properties
  Accessible surface: 674.425  Positive charged surface: 495.824  Negative charged surface: 174.024  Volume: 370.875
  Hydrophobic surface: 595.387  Hydrophilic surface: 79.038
 
 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.