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ASINEX-ZINC03139369

 MMsINC code: MMs00286659
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(CC(=O)N\N=C\c1c2c(n(c1)Cc1ccccc1)cccc2)c1c(C)c(ccc1C)C
InChI:   InChI=1/C27H27N3O2/c1-19-13-14-20(2)27(21(19)3)32-18-26(31)29-28-15-23-17-30(16-22-9-5-4-6-10-22)25-12-8-7-11-24(23)25/h4-15,17H,16,18H2,1-3H3,(H,29,31)/b28-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.36164  SlogP: 5.41036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564709  Sterimol/B1: 2.88929  Sterimol/B2: 4.13606  Sterimol/B3: 5.60758
  Sterimol/B4: 6.16257  Sterimol/L: 21.4422 
 
 Surface and Volume Properties
  Accessible surface: 761.285  Positive charged surface: 445.865  Negative charged surface: 309.683  Volume: 435.625
  Hydrophobic surface: 659.335  Hydrophilic surface: 101.95
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.