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COMGENEX-ZINC06677515

MMsINC code: MMs01179968

Type: Neutral
Formula: C23H24N2O3
SMILES:   O1CCOc2c1cc(cc2)C(=O)N(Cc1cc2c(nc1)cccc2)CC(C)C
InChI:   InChI=1/C23H24N2O3/c1-16(2)14-25(15-17-11-18-5-3-4-6-20(18)24-13-17)23(26)19-7-8-21-22(12-19)28-10-9-27-21/h3-8,11-13,16H,9-10,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.76181  SlogP: 4.5708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110078  Sterimol/B1: 2.74575  Sterimol/B2: 3.21729  Sterimol/B3: 4.867
  Sterimol/B4: 10.1299  Sterimol/L: 16.1745 
 
 Surface and Volume Properties
  Accessible surface: 637.919  Positive charged surface: 417.904  Negative charged surface: 214.273  Volume: 371.25
  Hydrophobic surface: 532.385  Hydrophilic surface: 105.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.