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CHEMBLOCK-ZINC01077633

 MMsINC code: MMs00514572
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CC)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C28H28N2O2/c1-3-32-22-14-12-20(13-15-22)28-27-25(29-23-6-4-5-7-24(23)30-28)16-21(17-26(27)31)19-10-8-18(2)9-11-19/h4-15,21,28-30H,3,16-17H2,1-2H3/t21-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.27497  SlogP: 6.46872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138138  Sterimol/B1: 2.44151  Sterimol/B2: 3.80951  Sterimol/B3: 6.18529
  Sterimol/B4: 9.09692  Sterimol/L: 18.9337 
 
 Surface and Volume Properties
  Accessible surface: 709.296  Positive charged surface: 476.08  Negative charged surface: 233.216  Volume: 425.75
  Hydrophobic surface: 611.558  Hydrophilic surface: 97.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.