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PUBCHEM-ZINC02888120

 MMsINC code: MMs02954572
Type: Neutral
Formula: C27H25N3O4
SMILES:   O(C(=O)/C(=C/c1ccc(cc1)C(C)C)/C#N)c1ccc(cc1OC)\C=C(\C(=O)NCC
=C)/C#N
InChI:   InChI=1/C27H25N3O4/c1-5-12-30-26(31)22(16-28)14-20-8-11-24(25(15-20)33-4)34-27(32)23(17-29)13-19-6-9-21(10-7-19)18(2)3/h5-11,13-15,18H,1,12H2,2-4H3,(H,30,31)/b22-14+,23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.514 g/mol  logS: -7.4816  SlogP: 4.54037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249957  Sterimol/B1: 2.03356  Sterimol/B2: 4.47787  Sterimol/B3: 6.06516
  Sterimol/B4: 6.22838  Sterimol/L: 25.38 
 
 Surface and Volume Properties
  Accessible surface: 826.234  Positive charged surface: 492.021  Negative charged surface: 334.212  Volume: 447.375
  Hydrophobic surface: 531.518  Hydrophilic surface: 294.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.