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ENAMINE-ZINC05017728

 MMsINC code: MMs01575331
Type: Neutral
Formula: C23H21N3O5
SMILES:   O(C(=O)c1ccccc1NC(=O)Cc1c2c(ccc1)cccc2)CC(=O)NC(=O)NC
InChI:   InChI=1/C23H21N3O5/c1-24-23(30)26-21(28)14-31-22(29)18-11-4-5-12-19(18)25-20(27)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12H,13-14H2,1H3,(H,25,27)(H2,24,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -6.07705  SlogP: 2.63337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506608  Sterimol/B1: 3.72873  Sterimol/B2: 3.92626  Sterimol/B3: 4.21263
  Sterimol/B4: 8.3805  Sterimol/L: 21.1535 
 
 Surface and Volume Properties
  Accessible surface: 718.539  Positive charged surface: 456.956  Negative charged surface: 253.525  Volume: 387.5
  Hydrophobic surface: 554.577  Hydrophilic surface: 163.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.