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ENAMINE-ZINC04468769

 MMsINC code: MMs01539454
Type: Neutral
Formula: C20H27N3O5
SMILES:   O=C1N(CC(=O)N(CCOC)CCOC)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C20H27N3O5/c1-27-12-10-22(11-13-28-2)17(24)14-23-18(25)20(21-19(23)26)9-5-7-15-6-3-4-8-16(15)20/h3-4,6,8H,5,7,9-14H2,1-2H3,(H,21,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -3.05511  SlogP: 1.20287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116926  Sterimol/B1: 2.20759  Sterimol/B2: 2.96445  Sterimol/B3: 5.22175
  Sterimol/B4: 10.3586  Sterimol/L: 15.0898 
 
 Surface and Volume Properties
  Accessible surface: 644.208  Positive charged surface: 500.138  Negative charged surface: 144.07  Volume: 371.75
  Hydrophobic surface: 557.493  Hydrophilic surface: 86.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.