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COMGENEX-ZINC06736073

 MMsINC code: MMs01198093
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O2/c1-15(2)13-24-22(25)12-18(17-9-5-7-11-21(17)26-3)19-14-23-20-10-6-4-8-16(19)20/h4-11,14-15,18,23H,12-13H2,1-3H3,(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.18789  SlogP: 4.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187693  Sterimol/B1: 2.04527  Sterimol/B2: 4.81847  Sterimol/B3: 5.17347
  Sterimol/B4: 9.01844  Sterimol/L: 16.8041 
 
 Surface and Volume Properties
  Accessible surface: 652.59  Positive charged surface: 440.802  Negative charged surface: 207.03  Volume: 362.375
  Hydrophobic surface: 543.711  Hydrophilic surface: 108.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.