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ENAMINE-ZINC02622768

 MMsINC code: MMs01256528
Type: Neutral
Formula: C21H21N3O6
SMILES:   O(C)c1ccc(OC)cc1NC(=O)COC(=O)CCC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C21H21N3O6/c1-28-13-7-8-17(29-2)16(11-13)23-19(25)12-30-20(26)10-9-18-22-15-6-4-3-5-14(15)21(27)24-18/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)(H,22,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -4.46065  SlogP: 2.4393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0119543  Sterimol/B1: 2.35089  Sterimol/B2: 2.51113  Sterimol/B3: 3.87704
  Sterimol/B4: 9.13107  Sterimol/L: 20.5778 
 
 Surface and Volume Properties
  Accessible surface: 715.109  Positive charged surface: 507.434  Negative charged surface: 207.675  Volume: 371.875
  Hydrophobic surface: 534.353  Hydrophilic surface: 180.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.