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ENAMINE-ZINC03550106

 MMsINC code: MMs01503031
Type: Neutral
Formula: C23H28N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)NCCC=2CCCCC=2)=O)c1C
InChI:   InChI=1/C23H28N2O5/c1-16-21(17(2)30-25-16)14-28-20-10-8-19(9-11-20)23(27)29-15-22(26)24-13-12-18-6-4-3-5-7-18/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=87.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.99794  SlogP: 4.30034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401897  Sterimol/B1: 2.05482  Sterimol/B2: 2.95496  Sterimol/B3: 6.74785
  Sterimol/B4: 7.13785  Sterimol/L: 23.3019 
 
 Surface and Volume Properties
  Accessible surface: 759.76  Positive charged surface: 495.074  Negative charged surface: 264.686  Volume: 402.75
  Hydrophobic surface: 622.644  Hydrophilic surface: 137.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.