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AURORAFEINCHEMIE-ZINC05483744

 MMsINC code: MMs00475752
Type: Neutral
Formula: C20H25N3O6
SMILES:   O1N=C(CC1(CC(O)=O)C(=O)NC1CCCCC1)c1ccc(OCC(=O)N)cc1
InChI:   InChI=1/C20H25N3O6/c21-17(24)12-28-15-8-6-13(7-9-15)16-10-20(29-23-16,11-18(25)26)19(27)22-14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H2,21,24)(H,22,27)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -3.79851  SlogP: 1.3375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697826  Sterimol/B1: 2.39406  Sterimol/B2: 5.07987  Sterimol/B3: 5.62643
  Sterimol/B4: 7.67421  Sterimol/L: 19.447 
 
 Surface and Volume Properties
  Accessible surface: 688.463  Positive charged surface: 452.544  Negative charged surface: 235.918  Volume: 368.125
  Hydrophobic surface: 430.423  Hydrophilic surface: 258.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00475753
AURORAFEINCHEMIE-ZINC05483744