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ENAMINE-ZINC03293212

 MMsINC code: MMs01354409
Type: Neutral
Formula: C24H19N3O5
SMILES:   o1c2cc(NC(=O)COC(=O)Cn3c4c(nc3)cccc4)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C24H19N3O5/c1-30-22-10-16-15-6-2-5-9-20(15)32-21(16)11-18(22)26-23(28)13-31-24(29)12-27-14-25-17-7-3-4-8-19(17)27/h2-11,14H,12-13H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.432 g/mol  logS: -7.44558  SlogP: 4.3926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0317464  Sterimol/B1: 2.44226  Sterimol/B2: 3.21628  Sterimol/B3: 4.77062
  Sterimol/B4: 9.20754  Sterimol/L: 22.4412 
 
 Surface and Volume Properties
  Accessible surface: 723.163  Positive charged surface: 461.498  Negative charged surface: 250.954  Volume: 393.25
  Hydrophobic surface: 598.79  Hydrophilic surface: 124.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.