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PUBCHEM-ZINC02867459

 MMsINC code: MMs02947043
Type: Neutral
Formula: C28H27N3O3
SMILES:   O(CCC)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)Nc1cc(NC(=O)C)ccc
1
InChI:   InChI=1/C28H27N3O3/c1-4-14-34-23-11-9-20(10-12-23)27-17-25(24-15-18(2)8-13-26(24)31-27)28(33)30-22-7-5-6-21(16-22)29-19(3)32/h5-13,15-17H,4,14H2,1-3H3,(H,29,32)(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.542 g/mol  logS: -7.60132  SlogP: 6.20972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023245  Sterimol/B1: 2.79183  Sterimol/B2: 3.35795  Sterimol/B3: 4.0761
  Sterimol/B4: 11.4465  Sterimol/L: 21.8762 
 
 Surface and Volume Properties
  Accessible surface: 800.232  Positive charged surface: 484.921  Negative charged surface: 303.254  Volume: 443.5
  Hydrophobic surface: 670.462  Hydrophilic surface: 129.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.