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PUBCHEM-ZINC02136120

MMsINC code: MMs02875249

Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CC(=O)NCCCNC(=O)COc1ccc(cc1C)C)c1ccc(cc1C)C
InChI:   InChI=1/C23H30N2O4/c1-16-6-8-20(18(3)12-16)28-14-22(26)24-10-5-11-25-23(27)15-29-21-9-7-17(2)13-19(21)4/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -5.09567  SlogP: 3.00058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00442379  Sterimol/B1: 2.51156  Sterimol/B2: 2.51195  Sterimol/B3: 2.60293
  Sterimol/B4: 6.20311  Sterimol/L: 26.5453 
 
 Surface and Volume Properties
  Accessible surface: 785.532  Positive charged surface: 531.357  Negative charged surface: 254.176  Volume: 406.75
  Hydrophobic surface: 675.13  Hydrophilic surface: 110.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.