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CHEMSTAR-ZINC04554136

 MMsINC code: MMs01117813
Type: Neutral
Formula: C28H28N2O2
SMILES:   OC1(c2c(N(Cc3cc(ccc3C)C(C)C)C1=O)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C28H28N2O2/c1-17(2)20-14-13-18(3)21(15-20)16-30-25-12-8-6-10-23(25)28(32,27(30)31)26-19(4)29-24-11-7-5-9-22(24)26/h5-15,17,29,32H,16H2,1-4H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -7.51821  SlogP: 6.26874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210394  Sterimol/B1: 2.68562  Sterimol/B2: 2.82876  Sterimol/B3: 6.57702
  Sterimol/B4: 8.85386  Sterimol/L: 16.942 
 
 Surface and Volume Properties
  Accessible surface: 660.622  Positive charged surface: 414.815  Negative charged surface: 242.851  Volume: 425.625
  Hydrophobic surface: 540.648  Hydrophilic surface: 119.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.