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PUBCHEM-ZINC04307982

 MMsINC code: MMs03112946
Type: Neutral
Formula: C20H27N3O5
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)NC1(CCC(C)C)C
InChI:   InChI=1/C20H27N3O5/c1-5-28-17(25)14-6-8-15(9-7-14)21-16(24)12-23-18(26)20(4,22-19(23)27)11-10-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,21,24)(H,22,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -5.14171  SlogP: 2.5485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357169  Sterimol/B1: 2.65584  Sterimol/B2: 3.1078  Sterimol/B3: 4.99988
  Sterimol/B4: 5.51385  Sterimol/L: 23.3096 
 
 Surface and Volume Properties
  Accessible surface: 698.542  Positive charged surface: 458.027  Negative charged surface: 240.515  Volume: 374.75
  Hydrophobic surface: 448.787  Hydrophilic surface: 249.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.