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CHEMBRIDGE-ZINC04846166

 MMsINC code: MMs00802864
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(CCC)c1ccccc1C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C
InChI:   InChI=1/C26H30N2O3/c1-5-14-31-23-13-9-6-10-18(23)25-24-20(15-26(3,4)16-22(24)30)27-19-11-7-8-12-21(19)28(25)17(2)29/h6-13,25,27H,5,14-16H2,1-4H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.8381  SlogP: 5.7338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.26196  Sterimol/B1: 2.89113  Sterimol/B2: 3.88911  Sterimol/B3: 7.01845
  Sterimol/B4: 8.53369  Sterimol/L: 16.0405 
 
 Surface and Volume Properties
  Accessible surface: 657.673  Positive charged surface: 433.322  Negative charged surface: 224.35  Volume: 415.125
  Hydrophobic surface: 540.435  Hydrophilic surface: 117.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.