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PUBCHEM-ZINC03678565

 MMsINC code: MMs03040076
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C25H30N2O4/c1-25(2,3)17-13-20(29-4)16(12-21(17)30-5)23-22-15(11-19(27-23)24(28)31-6)14-9-7-8-10-18(14)26-22/h7-10,12-13,19,23,26-27H,11H2,1-6H3/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.73503  SlogP: 4.35477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170083  Sterimol/B1: 4.72746  Sterimol/B2: 4.97402  Sterimol/B3: 6.70567
  Sterimol/B4: 7.23157  Sterimol/L: 15.8509 
 
 Surface and Volume Properties
  Accessible surface: 712.504  Positive charged surface: 523.151  Negative charged surface: 184.172  Volume: 416.125
  Hydrophobic surface: 606.592  Hydrophilic surface: 105.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03040077
PUBCHEM-ZINC03678565