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COMGENEX-ZINC06713188

 MMsINC code: MMs01192295
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NC1CC1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H24N2O2/c1-24-14-20(18-5-3-4-6-21(18)24)19(13-22(25)23-16-9-10-16)15-7-11-17(26-2)12-8-15/h3-8,11-12,14,16,19H,9-10,13H2,1-2H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -3.90353  SlogP: 4.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216157  Sterimol/B1: 2.27079  Sterimol/B2: 3.86783  Sterimol/B3: 7.42092
  Sterimol/B4: 8.88681  Sterimol/L: 16.5112 
 
 Surface and Volume Properties
  Accessible surface: 646.889  Positive charged surface: 450.677  Negative charged surface: 193.415  Volume: 357.375
  Hydrophobic surface: 556.363  Hydrophilic surface: 90.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.