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CHEMBLOCK-ZINC01445783

 MMsINC code: MMs00528070
Type: Neutral
Formula: C24H28N2O4
SMILES:   O1C(C)(C)C(O)(N(CCc2c3cc(OCc4ccccc4)ccc3[nH]c2C)C1=O)C
InChI:   InChI=1/C24H28N2O4/c1-16-19(12-13-26-22(27)30-23(2,3)24(26,4)28)20-14-18(10-11-21(20)25-16)29-15-17-8-6-5-7-9-17/h5-11,14,25,28H,12-13,15H2,1-4H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.96877  SlogP: 4.80349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065441  Sterimol/B1: 2.33923  Sterimol/B2: 3.63933  Sterimol/B3: 3.87204
  Sterimol/B4: 10.0762  Sterimol/L: 16.5768 
 
 Surface and Volume Properties
  Accessible surface: 704.229  Positive charged surface: 418.517  Negative charged surface: 280.717  Volume: 403
  Hydrophobic surface: 548.219  Hydrophilic surface: 156.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.