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PUBCHEM-ZINC03678596

 MMsINC code: MMs03040120
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1ccc(cc1C(C)(C)C)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C24H28N2O3/c1-24(2,3)17-12-14(10-11-20(17)28-4)21-22-16(13-19(26-21)23(27)29-5)15-8-6-7-9-18(15)25-22/h6-12,19,21,25-26H,13H2,1-5H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.68465  SlogP: 4.34617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211714  Sterimol/B1: 2.27552  Sterimol/B2: 4.79827  Sterimol/B3: 7.13513
  Sterimol/B4: 7.41486  Sterimol/L: 14.5822 
 
 Surface and Volume Properties
  Accessible surface: 668.682  Positive charged surface: 484.586  Negative charged surface: 179.768  Volume: 390
  Hydrophobic surface: 560.544  Hydrophilic surface: 108.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03040121
PUBCHEM-ZINC03678596