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CHEMSTAR-ZINC00624078

 MMsINC code: MMs01075974
Type: Neutral
Formula: C28H31N3O3
SMILES:   O(CC(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccccc2C)cc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C28H31N3O3/c1-20-16-21(2)18-25(17-20)34-19-27(32)29-23-8-10-24(11-9-23)30-12-14-31(15-13-30)28(33)26-7-5-4-6-22(26)3/h4-11,16-18H,12-15,19H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.574 g/mol  logS: -6.76418  SlogP: 4.59176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321467  Sterimol/B1: 2.21649  Sterimol/B2: 5.00716  Sterimol/B3: 5.52498
  Sterimol/B4: 6.37954  Sterimol/L: 22.6593 
 
 Surface and Volume Properties
  Accessible surface: 801.17  Positive charged surface: 518.482  Negative charged surface: 282.688  Volume: 456.875
  Hydrophobic surface: 710.324  Hydrophilic surface: 90.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.