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SPECS-ZINC02089927

 MMsINC code: MMs03935762
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(CC(C)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N\N=C/c1ccccc1
InChI:   InChI=1/C27H25N3O2/c1-19(2)18-32-22-12-8-11-21(15-22)26-16-24(23-13-6-7-14-25(23)29-26)27(31)30-28-17-20-9-4-3-5-10-20/h3-17,19H,18H2,1-2H3,(H,30,31)/b28-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.303  SlogP: 5.7005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254251  Sterimol/B1: 2.21797  Sterimol/B2: 4.13805  Sterimol/B3: 7.64074
  Sterimol/B4: 8.11441  Sterimol/L: 18.8413 
 
 Surface and Volume Properties
  Accessible surface: 732.196  Positive charged surface: 432.091  Negative charged surface: 288.162  Volume: 424.375
  Hydrophobic surface: 593.351  Hydrophilic surface: 138.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.