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PUBCHEM-ZINC03679246

 MMsINC code: MMs03040485
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(CC)c1cc(C(C)C)c(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C23H26N2O3/c1-4-28-14-9-10-16(17(11-14)13(2)3)21-22-18(12-20(25-21)23(26)27)15-7-5-6-8-19(15)24-22/h5-11,13,20-21,24-25H,4,12H2,1-3H3,(H,26,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.39776  SlogP: 4.47377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268768  Sterimol/B1: 2.46712  Sterimol/B2: 4.78564  Sterimol/B3: 5.97834
  Sterimol/B4: 9.64579  Sterimol/L: 15.2013 
 
 Surface and Volume Properties
  Accessible surface: 648.804  Positive charged surface: 408.849  Negative charged surface: 235.94  Volume: 374.625
  Hydrophobic surface: 459.442  Hydrophilic surface: 189.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.