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CHEMDIV-ZINC04787487

 MMsINC code: MMs00954208
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1c2c(cc(OCC(=O)NCc3cccnc3)cc2)C(=O)CC12CCCCC2
InChI:   InChI=1/C22H24N2O4/c25-19-12-22(8-2-1-3-9-22)28-20-7-6-17(11-18(19)20)27-15-21(26)24-14-16-5-4-10-23-13-16/h4-7,10-11,13H,1-3,8-9,12,14-15H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.97478  SlogP: 3.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362847  Sterimol/B1: 2.43339  Sterimol/B2: 3.62348  Sterimol/B3: 5.00341
  Sterimol/B4: 6.01363  Sterimol/L: 20.2172 
 
 Surface and Volume Properties
  Accessible surface: 663.114  Positive charged surface: 458.994  Negative charged surface: 204.12  Volume: 364.875
  Hydrophobic surface: 544.096  Hydrophilic surface: 119.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.