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COMGENEX-ZINC04562219

 MMsINC code: MMs01146737
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1C(CN(CC1C)C(=O)c1n(nc(c1)-c1ccc(OC)cc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C24H27N3O3/c1-16-6-5-7-20(12-16)27-23(24(28)26-14-17(2)30-18(3)15-26)13-22(25-27)19-8-10-21(29-4)11-9-19/h5-13,17-18H,14-15H2,1-4H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.59723  SlogP: 4.10572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061308  Sterimol/B1: 2.30117  Sterimol/B2: 2.54631  Sterimol/B3: 4.9101
  Sterimol/B4: 13.1232  Sterimol/L: 16.411 
 
 Surface and Volume Properties
  Accessible surface: 695.431  Positive charged surface: 465.083  Negative charged surface: 230.349  Volume: 400.875
  Hydrophobic surface: 596.38  Hydrophilic surface: 99.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.