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ENAMINE-ZINC02622755

 MMsINC code: MMs01256519
Type: Neutral
Formula: C21H21N3O6
SMILES:   O(C)c1cc(NC(=O)COC(=O)CCC=2NC(=O)c3c(N=2)cccc3)cc(OC)c1
InChI:   InChI=1/C21H21N3O6/c1-28-14-9-13(10-15(11-14)29-2)22-19(25)12-30-20(26)8-7-18-23-17-6-4-3-5-16(17)21(27)24-18/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,25)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7833 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: 0.0138305  Sterimol/B1: 2.01605  Sterimol/B2: 2.48092  Sterimol/B3: 4.16295
  Sterimol/B4: 7.86156  Sterimol/L: 22.4948 
 
 Surface and Volume Properties
  Accessible surface: 719.025  Positive charged surface: 500.961  Negative charged surface: 218.064  Volume: 372.625
  Hydrophobic surface: 527.62  Hydrophilic surface: 191.405
 
 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.