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CHEMDIV-ZINC04924429

 MMsINC code: MMs00968583
Type: Neutral
Formula: C24H30N2O4
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)CN1CC(CC1=O)c1ccccc1
InChI:   InChI=1/C24H30N2O4/c1-3-29-21-11-10-18(14-22(21)30-4-2)12-13-25-23(27)17-26-16-20(15-24(26)28)19-8-6-5-7-9-19/h5-11,14,20H,3-4,12-13,15-17H2,1-2H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -4.14893  SlogP: 3.15877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579379  Sterimol/B1: 2.25989  Sterimol/B2: 4.27413  Sterimol/B3: 6.32915
  Sterimol/B4: 7.44928  Sterimol/L: 22.6604 
 
 Surface and Volume Properties
  Accessible surface: 779.682  Positive charged surface: 537.69  Negative charged surface: 241.992  Volume: 410.75
  Hydrophobic surface: 630.89  Hydrophilic surface: 148.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.