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CHEMBRIDGE-ZINC01026722

 MMsINC code: MMs00652393
Type: Neutral
Formula: C28H27N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2=C(Nc3c(NC2c2ccc(NC(=O)C)cc2)cccc3)C
1
InChI:   InChI=1/C28H27N3O3/c1-17(32)29-21-11-7-19(8-12-21)28-27-25(30-23-5-3-4-6-24(23)31-28)15-20(16-26(27)33)18-9-13-22(34-2)14-10-18/h3-14,20,28,30-31H,15-16H2,1-2H3,(H,29,32)/t20-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.542 g/mol  logS: -5.68329  SlogP: 5.7286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136061  Sterimol/B1: 2.42845  Sterimol/B2: 3.91061  Sterimol/B3: 6.13663
  Sterimol/B4: 8.79613  Sterimol/L: 19.3884 
 
 Surface and Volume Properties
  Accessible surface: 724.597  Positive charged surface: 500.606  Negative charged surface: 223.99  Volume: 437.625
  Hydrophobic surface: 597.14  Hydrophilic surface: 127.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.