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ENAMINE-ZINC04468985

 MMsINC code: MMs01539505
Type: Neutral
Formula: C23H23N3O5
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C(OC)=O)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C23H23N3O5/c1-31-20(28)17-10-8-15(9-11-17)13-24-19(27)14-26-21(29)23(25-22(26)30)12-4-6-16-5-2-3-7-18(16)23/h2-3,5,7-11H,4,6,12-14H2,1H3,(H,24,27)(H,25,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.02545  SlogP: 2.45087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369232  Sterimol/B1: 4.21985  Sterimol/B2: 4.4043  Sterimol/B3: 4.48616
  Sterimol/B4: 5.60804  Sterimol/L: 22.0741 
 
 Surface and Volume Properties
  Accessible surface: 701.481  Positive charged surface: 446.098  Negative charged surface: 255.383  Volume: 390.5
  Hydrophobic surface: 529.625  Hydrophilic surface: 171.856
 
 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.