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CHEMDIV-ZINC06803385

 MMsINC code: MMs01030535
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(CC)c1cc(ccc1OCC)CCNCc1c2c(n(C)c1C(O)=O)cccc2
InChI:   InChI=1/C23H28N2O4/c1-4-28-20-11-10-16(14-21(20)29-5-2)12-13-24-15-18-17-8-6-7-9-19(17)25(3)22(18)23(26)27/h6-11,14,24H,4-5,12-13,15H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.01616  SlogP: 4.63177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214419  Sterimol/B1: 2.46548  Sterimol/B2: 3.72391  Sterimol/B3: 3.88339
  Sterimol/B4: 8.59682  Sterimol/L: 19.6873 
 
 Surface and Volume Properties
  Accessible surface: 733.912  Positive charged surface: 513.812  Negative charged surface: 214.754  Volume: 397.25
  Hydrophobic surface: 577.58  Hydrophilic surface: 156.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.