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ENAMINE-ZINC03350863

 MMsINC code: MMs01389502
Type: Neutral
Formula: C22H21N3O5
SMILES:   O1c2cc(ccc2OC1)C1(NC(=O)N(CC(=O)N2CCc3c(C2)cccc3)C1=O)C
InChI:   InChI=1/C22H21N3O5/c1-22(16-6-7-17-18(10-16)30-13-29-17)20(27)25(21(28)23-22)12-19(26)24-9-8-14-4-2-3-5-15(14)11-24/h2-7,10H,8-9,11-13H2,1H3,(H,23,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -4.10305  SlogP: 2.34507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578782  Sterimol/B1: 2.06157  Sterimol/B2: 4.10099  Sterimol/B3: 4.20075
  Sterimol/B4: 7.75381  Sterimol/L: 19.878 
 
 Surface and Volume Properties
  Accessible surface: 649.011  Positive charged surface: 406.007  Negative charged surface: 243.005  Volume: 368.375
  Hydrophobic surface: 469.09  Hydrophilic surface: 179.921
 
 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.