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CHEMDIV-ZINC02739360

 MMsINC code: MMs00887265
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)NC(=O)CCCCC)C1
InChI:   InChI=1/C22H27N3O4/c1-4-5-6-7-21(27)25-22-23-13-16-17(24-22)10-15(11-18(16)26)14-8-9-19(28-2)20(12-14)29-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H,23,24,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -5.17467  SlogP: 3.92527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506025  Sterimol/B1: 4.05823  Sterimol/B2: 4.53642  Sterimol/B3: 4.65686
  Sterimol/B4: 5.91906  Sterimol/L: 23.5828 
 
 Surface and Volume Properties
  Accessible surface: 711.461  Positive charged surface: 553.067  Negative charged surface: 158.394  Volume: 386.625
  Hydrophobic surface: 557.307  Hydrophilic surface: 154.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.