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PUBCHEM-ZINC03679104

 MMsINC code: MMs03040415
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(C)c1cc(C)c(cc1C(C)C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C23H26N2O3/c1-12(2)15-10-16(13(3)9-20(15)28-4)21-22-17(11-19(25-21)23(26)27)14-7-5-6-8-18(14)24-22/h5-10,12,19,21,24-25H,11H2,1-4H3,(H,26,27)/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.23102  SlogP: 4.39209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241703  Sterimol/B1: 2.18556  Sterimol/B2: 3.83108  Sterimol/B3: 7.72285
  Sterimol/B4: 8.52806  Sterimol/L: 15.121 
 
 Surface and Volume Properties
  Accessible surface: 650.984  Positive charged surface: 423.328  Negative charged surface: 222.088  Volume: 373.875
  Hydrophobic surface: 501.674  Hydrophilic surface: 149.31
 
 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.