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COMGENEX-ZINC06724450

 MMsINC code: MMs01195070
Type: Neutral
Formula: C24H24N2O3
SMILES:   o1cccc1CNC(=O)CC(c1ccc(OC)cc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H24N2O3/c1-26-16-22(20-7-3-4-8-23(20)26)21(17-9-11-18(28-2)12-10-17)14-24(27)25-15-19-6-5-13-29-19/h3-13,16,21H,14-15H2,1-2H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -4.87062  SlogP: 5.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185661  Sterimol/B1: 2.01153  Sterimol/B2: 4.81299  Sterimol/B3: 7.43385
  Sterimol/B4: 8.52786  Sterimol/L: 17.5397 
 
 Surface and Volume Properties
  Accessible surface: 698.832  Positive charged surface: 455.345  Negative charged surface: 240.942  Volume: 383.375
  Hydrophobic surface: 631.713  Hydrophilic surface: 67.119
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.