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CHEMBLOCK-ZINC04708427

 MMsINC code: MMs00571482
Type: Neutral
Formula: C28H29N3O
SMILES:   O(CCCC)c1ccc(cc1C1n2nc(cc2-c2c(N1)cccc2)C)-c1ccc(cc1)C
InChI:   InChI=1/C28H29N3O/c1-4-5-16-32-27-15-14-22(21-12-10-19(2)11-13-21)18-24(27)28-29-25-9-7-6-8-23(25)26-17-20(3)30-31(26)28/h6-15,17-18,28-29H,4-5,16H2,1-3H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -8.01231  SlogP: 7.08074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947939  Sterimol/B1: 3.92411  Sterimol/B2: 4.12403  Sterimol/B3: 5.12026
  Sterimol/B4: 8.2283  Sterimol/L: 18.5841 
 
 Surface and Volume Properties
  Accessible surface: 728.931  Positive charged surface: 462.795  Negative charged surface: 255.065  Volume: 435.125
  Hydrophobic surface: 669.364  Hydrophilic surface: 59.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.